N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 827656
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H25N3O2/c1-14-11-18-19(12-15(14)2)25-21(24-18)7-9-23-22(26)17-8-10-27-20-6-4-3-5-16(20)13-17/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: ZAWNZICOGJLHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.284722
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.161501
• LogD (pH = 7.4): 3.7155595
• Log P: 3.7318316
• 摩尔折射率: 105.6235 cm^3
• 极化性: 41.82336 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.12
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4