N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 396397
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N3O3/c24-19(14-9-10-26-17-8-4-1-5-13(17)11-14)21-12-18-22-16-7-3-2-6-15(16)20(25)23-18/h1-8,14H,9-12H2,(H,21,24)(H,22,23,25)
• InChIKey: GGIIMLFPCSYQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.653189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8583815
• LogD (pH = 7.4): 1.8567569
• Log P: 1.8588479
• 摩尔折射率: 98.8224 cm^3
• 极化性: 36.78678 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 3