N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 357533
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12cc(oc1ccc(C(=O)NCC1CN(CC1)CCCOC)c2)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H26N2O3/c1-14-10-17-11-16(4-5-18(17)24-14)19(22)20-12-15-6-8-21(13-15)7-3-9-23-2/h4-5,10-11,15H,3,6-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: PEVNAXKEUAHAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8675064
• LogD (pH = 7.4): -0.5422329
• Log P: 1.5036261
• 摩尔折射率: 95.5021 cm^3
• 极化性: 37.36512 Å^3
• 极化表面积: 54.71 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: 2.43
• LOG S: -3.69
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7