methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 711035
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1ncsc1)C)C
• Canonical SMILES: CN(Cc1cscn1)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C16H21N3S/c1-18(9-15-11-20-12-17-15)10-16-7-13-5-3-4-6-14(13)8-19(16)2/h3-6,11-12,16H,7-10H2,1-2H3
• InChIKey: CENBLNVQXLTMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• 别名: N-methyl-1-(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-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): -0.4473903
• LogD (pH = 7.4): 1.4777613
• Log P: 2.4976804
• 摩尔折射率: 84.8984 cm^3
• 极化性: 32.832973 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.12
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4