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

• ChemBase编号: 721938
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)CC)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C26H33N5O3/c1-3-20-5-7-21(8-6-20)18-29-13-9-22-25(23(34-2)17-24(32)31(22)16-15-29)26(33)28-10-4-12-30-14-11-27-19-30/h5-8,11,14,17,19H,3-4,9-10,12-13,15-16,18H2,1-2H3,(H,28,33)
• InChIKey: MXZUEIDCBNZTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylphenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-ethylphenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-ethylbenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-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: 15.2449875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3641528
• LogD (pH = 7.4): 0.7566484
• Log P: 1.207833
• 摩尔折射率: 135.3503 cm^3
• 极化性: 50.660103 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.79
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7