7-(2-methoxy-4-methylbenzenesulfonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 353288
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-5-6-17(16(11-12)25-4)26(23,24)21-9-7-14-15(8-10-21)19-13(2)20(3)18(14)22/h5-6,11H,7-10H2,1-4H3
• InChIKey: ZGTQXHZUOYYSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxy-4-methylbenzenesulfonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2-methoxy-4-methylbenzenesulfonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2-methoxy-4-methylphenyl)sulfonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7526854
• LogD (pH = 7.4): 0.75268805
• Log P: 0.7526881
• 摩尔折射率: 100.3525 cm^3
• 极化性: 38.582466 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.87
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 2