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

• ChemBase编号: 539141
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)CC)CCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-2-18-20-10-12-22(18)11-5-9-21-19(23)16-8-13-24-17-7-4-3-6-15(17)14-16/h3-4,6-7,10,12,16H,2,5,8-9,11,13-14H2,1H3,(H,21,23)
• InChIKey: HKUDUASVSPRCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.618261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.180093
• LogD (pH = 7.4): 1.9765406
• Log P: 2.1745656
• 摩尔折射率: 93.8651 cm^3
• 极化性: 36.227142 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.32
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6