N-(4-chloro-3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}phenyl)acetamide

• ChemBase编号: 661349
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(ccc(c1)NC(=O)C)Cl)CC2)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-11-21-17-7-9-24(8-6-14(17)18(26)23(11)3)19(27)15-10-13(22-12(2)25)4-5-16(15)20/h4-5,10H,6-9H2,1-3H3,(H,22,25)
• InChIKey: MGRDWQLFVWLQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(4-chloro-3-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}phenyl)acetamide
• 别名: N-{4-chloro-3-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.009277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4832999
• LogD (pH = 7.4): 0.4833024
• Log P: 0.48330256
• 摩尔折射率: 105.4364 cm^3
• 极化性: 38.645653 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.43
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2