N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 563964
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C20H28N2O2/c1-5-7-15-9-10-18-17(12-15)14(2)19(24-18)20(23)22(4)13-16-8-6-11-21(16)3/h9-10,12,16H,5-8,11,13H2,1-4H3
• InChIKey: ASEOTUPLAFLAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: N,3-dimethyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1102082
• LogD (pH = 7.4): 2.8843408
• Log P: 3.750552
• 摩尔折射率: 98.1631 cm^3
• 极化性: 38.46093 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 2.94
• LOG S: -4.11
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5