4-methoxy-N-methyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide

• ChemBase编号: 605100
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1cccc(c1)C(N1CCCC1)C)OC
• InChI: InChI=1S/C21H26N2O2/c1-15(23-11-4-5-12-23)16-7-6-8-17(13-16)19-14-18(21(24)22-2)9-10-20(19)25-3/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,24)
• InChIKey: RWHMIJKCEHHXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide
• 别名: 6-methoxy-N-methyl-3'-(1-pyrrolidin-1-ylethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.114831954
• LogD (pH = 7.4): 1.0602754
• Log P: 3.3008854
• 摩尔折射率: 102.135 cm^3
• 极化性: 40.352837 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.85
• LOG S: -4.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5