2,3-dimethyl-7-[(3-methyl-1-benzofuran-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 659358
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(c3c(o1)cccc3)C)CC2)C)C
• Canonical SMILES: Cc1c(CN2CCc3c(CC2)c(=O)n(c(n3)C)C)oc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c1-13-15-6-4-5-7-18(15)25-19(13)12-23-10-8-16-17(9-11-23)21-14(2)22(3)20(16)24/h4-7H,8-12H2,1-3H3
• InChIKey: KGPZPMBXGSGODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[(3-methyl-1-benzofuran-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[(3-methyl-1-benzofuran-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(3-methyl-1-benzofuran-2-yl)methyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4139992
• LogD (pH = 7.4): 0.071735166
• Log P: 1.8774978
• 摩尔折射率: 99.1993 cm^3
• 极化性: 38.49498 Å^3
• 极化表面积: 49.05 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: 0
• Log P: 2.53
• LOG S: -3.82
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2