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

• ChemBase编号: 611701
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c12c(c(cc(=O)n1CCN(Cc1[nH]c(nc1C)CC)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C23H29N5O4/c1-4-20-25-15(2)17(26-20)14-27-8-7-18-22(23(30)24-13-16-6-5-11-32-16)19(31-3)12-21(29)28(18)10-9-27/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,24,30)(H,25,26)
• InChIKey: MALIYKWGCTYSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(furan-2-ylmethyl)-9-methoxy-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]-N-(furan-2-ylmethyl)-9-methoxy-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]-N-(2-furylmethyl)-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: 13.27494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0069132
• LogD (pH = 7.4): -0.36476988
• Log P: -0.1758221
• 摩尔折射率: 122.3971 cm^3
• 极化性: 45.641697 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.92
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5