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

• ChemBase编号: 784720
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(cc3c(c1)OCO3)OC)CC2)C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H23N3O4/c1-12-20-15-5-7-22(6-4-14(15)19(23)21(12)2)10-13-8-17-18(26-11-25-17)9-16(13)24-3/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: BKZYFJVIANCNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6270204
• LogD (pH = 7.4): 0.12427278
• Log P: 0.75051403
• 摩尔折射率: 97.6696 cm^3
• 极化性: 37.348686 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3