2-(hydroxymethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]azepane-1-carboxamide

• ChemBase编号: 442538
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1CCCCCC1CO
• InChI: InChI=1S/C17H24N2O3/c1-2-11-22-16-9-6-7-14(12-16)18-17(21)19-10-5-3-4-8-15(19)13-20/h2,6-7,9,12,15,20H,1,3-5,8,10-11,13H2,(H,18,21)
• InChIKey: PKDPIENBPJIRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]azepane-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]azepane-1-carboxamide
• 别名: N-[3-(allyloxy)phenyl]-2-(hydroxymethyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.96504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.562941
• LogD (pH = 7.4): 2.5629401
• Log P: 2.562941
• 摩尔折射率: 87.7225 cm^3
• 极化性: 33.243507 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.69
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5