4-({[(5-chloro-3-methoxy-2-propoxyphenyl)methyl](methyl)amino}methyl)-1-methylpyrrolidin-2-one

• ChemBase编号: 711809
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: c1(c(c(cc(c1)Cl)OC)OCCC)CN(CC1CN(C(=O)C1)C)C
• Canonical SMILES: CCCOc1c(CN(CC2CC(=O)N(C2)C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C18H27ClN2O3/c1-5-6-24-18-14(8-15(19)9-16(18)23-4)12-20(2)10-13-7-17(22)21(3)11-13/h8-9,13H,5-7,10-12H2,1-4H3
• InChIKey: KNKVNTBKZYJHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-chloro-3-methoxy-2-propoxyphenyl)methyl](methyl)amino}methyl)-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-({[(5-chloro-3-methoxy-2-propoxyphenyl)methyl](methyl)amino}methyl)-1-methylpyrrolidin-2-one
• 别名: 4-{[(5-chloro-3-methoxy-2-propoxybenzyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42069668
• LogD (pH = 7.4): 1.3534371
• Log P: 2.21517
• 摩尔折射率: 96.7993 cm^3
• 极化性: 37.658672 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8