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

• ChemBase编号: 761897
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(c[nH]c1)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)13-6-8-21-15-4-2-1-3-12(15)9-13/h1-4,10-11,13H,5-9H2,(H,17,19)(H,18,20)
• InChIKey: KHMUSXJXASIQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0998335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.519466
• LogD (pH = 7.4): 1.2565392
• Log P: 1.3085661
• 摩尔折射率: 79.7362 cm^3
• 极化性: 30.782581 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: 1.12
• LOG S: -2.24
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4