2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 712287
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Cc1coc2c1cc(Cl)c(c2)C)Cc1ccncc1
• InChI: InChI=1S/C20H21ClN2O3/c1-14-9-19-17(11-18(14)21)16(13-26-19)10-20(25)23(7-2-8-24)12-15-3-5-22-6-4-15/h3-6,9,11,13,24H,2,7-8,10,12H2,1H3
• InChIKey: CFWFEDGXEOWWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2950478
• LogD (pH = 7.4): 2.4030318
• Log P: 2.4046514
• 摩尔折射率: 101.2817 cm^3
• 极化性: 39.89812 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.65
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7