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

• ChemBase编号: 418151
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: n1c(csc1)CN(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1cscn1
• InChI: InChI=1S/C17H23N3S/c1-19(12-17-13-21-14-18-17)10-15-6-2-3-7-16(15)11-20-8-4-5-9-20/h2-3,6-7,13-14H,4-5,8-12H2,1H3
• InChIKey: PMXZCKGYQIJKNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3746254
• LogD (pH = 7.4): 0.8014
• Log P: 2.7265747
• 摩尔折射率: 89.9832 cm^3
• 极化性: 34.75305 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.28
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6