N-[2-(4-sulfamoylphenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 530404
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H22N2O4S/c20-26(23,24)17-7-5-14(6-8-17)9-11-21-19(22)16-10-12-25-18-4-2-1-3-15(18)13-16/h1-8,16H,9-13H2,(H,21,22)(H2,20,23,24)
• InChIKey: CVIAKVJHQVMOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.003236
• LogD (pH = 7.4): 2.0026667
• Log P: 2.0032434
• 摩尔折射率: 99.5171 cm^3
• 极化性: 39.25216 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5