3-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 831155
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(=O)n(c(nc1CCN(CCn1c(=O)oc3c1cccc3)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-13-20-15-8-10-22(9-7-14(15)18(24)21(13)2)11-12-23-16-5-3-4-6-17(16)26-19(23)25/h3-6H,7-12H2,1-2H3
• InChIKey: SOGOWPIQXXVWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-1,3-benzoxazol-2-one
• 别名: 2,3-dimethyl-7-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-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): -1.8943512
• LogD (pH = 7.4): -0.12887897
• Log P: 0.58464646
• 摩尔折射率: 98.238 cm^3
• 极化性: 37.185265 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 3