N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 524169
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)Nc1c3oc4c(c3ccc1)CCCC4)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C21H22N4O3/c26-20-15-8-10-25(11-9-16(15)22-12-23-20)21(27)24-17-6-3-5-14-13-4-1-2-7-18(13)28-19(14)17/h3,5-6,12H,1-2,4,7-11H2,(H,24,27)(H,22,23,26)
• InChIKey: CMRVDAVILGYOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 4-oxo-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.370614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7981012
• LogD (pH = 7.4): 1.7940729
• Log P: 1.7981685
• 摩尔折射率: 107.1975 cm^3
• 极化性: 40.335224 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 1