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

• ChemBase编号: 385611
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(OCC)ccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscn1)C)OC
• InChI: InChI=1S/C25H30N4O4S/c1-4-33-20-7-5-6-18(12-20)14-28-9-8-21-24(22(32-3)13-23(30)29(21)11-10-28)25(31)27(2)15-19-16-34-17-26-19/h5-7,12-13,16-17H,4,8-11,14-15H2,1-3H3
• InChIKey: AVSGRZRZNCSFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-ethoxybenzyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.56717205
• LogD (pH = 7.4): 0.9434425
• Log P: 1.1705068
• 摩尔折射率: 134.3095 cm^3
• 极化性: 50.55369 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 2.0
• LOG S: -2.66
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5