{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 703453
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: n1c(csc1C)CN(Cc1cc(CN2CCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H27N3OS/c1-15-20-18(14-24-15)13-21(2)11-16-6-7-19(23-3)17(10-16)12-22-8-4-5-9-22/h6-7,10,14H,4-5,8-9,11-13H2,1-3H3
• InChIKey: WDONLBKROOFYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1558251
• LogD (pH = 7.4): 1.4198779
• Log P: 2.691968
• 摩尔折射率: 100.8871 cm^3
• 极化性: 39.0205 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.62
• LOG S: -2.95
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7