3-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 369963
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c12c(c(cc(=O)n1CCN(Cc1[nH]c(nc1C)CC)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C26H33N5O4/c1-5-23-28-17(2)19(29-23)16-30-11-10-20-25(22(35-4)14-24(32)31(20)13-12-30)26(33)27-15-18-8-6-7-9-21(18)34-3/h6-9,14H,5,10-13,15-16H2,1-4H3,(H,27,33)(H,28,29)
• InChIKey: LAFQOHFRWFQLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-9-methoxy-N-(2-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.320491
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2248312
• LogD (pH = 7.4): 0.41731283
• Log P: 0.60626
• 摩尔折射率: 136.4694 cm^3
• 极化性: 51.268936 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -4.7
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 5