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

• ChemBase编号: 526508
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: o1c(cc2c1c(cc(c2)Cl)OC)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc2c(o1)c(OC)cc(c2)Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-24-15-10-13(19)8-12-9-16(25-17(12)15)18(23)20-5-7-21-6-3-2-4-14(21)11-22/h8-10,14,22H,2-7,11H2,1H3,(H,20,23)
• InChIKey: UUYMIKMNIKXPRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40186343
• LogD (pH = 7.4): 1.3127087
• Log P: 1.8117359
• 摩尔折射率: 96.1433 cm^3
• 极化性: 38.111362 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6