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

• ChemBase编号: 389347
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H19N3O3/c23-18(14-7-8-25-17-4-2-1-3-13(17)10-14)20-11-12-5-6-15-16(9-12)22-19(24)21-15/h1-6,9,14H,7-8,10-11H2,(H,20,23)(H2,21,22,24)
• InChIKey: SNUFGPNJDUOZCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.703186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.280715
• LogD (pH = 7.4): 2.2807128
• Log P: 2.280715
• 摩尔折射率: 96.541 cm^3
• 极化性: 35.562424 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.25
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 3