7-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 697909
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1oc2c(c1C)cc(cc2Cl)C
• InChI: InChI=1S/C19H25ClN2O3/c1-12-9-15-13(2)17(25-18(15)16(20)10-12)19(24)21-6-8-22-7-4-3-5-14(22)11-23/h9-10,14,23H,3-8,11H2,1-2H3,(H,21,24)
• InChIKey: BCQVZHRMILVKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.799735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77142286
• LogD (pH = 7.4): 2.489055
• Log P: 2.99625
• 摩尔折射率: 99.7625 cm^3
• 极化性: 39.122177 Å^3
• 极化表面积: 65.71 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: 3.97
• LOG S: -4.36
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5