4-chloro-N,N-dimethyl-5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 509169
• 分子式: C17H22ClN3S
• 平均质量: 335.89468
• 单一同位素质量: 335.1222964
• SMILES: n1c(sc(c1Cl)CN(C1c2c(CCC1)cccc2)C)N(C)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H22ClN3S/c1-20(2)17-19-16(18)15(22-17)11-21(3)14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10-11H2,1-3H3
• InChIKey: XMUQCNCBQVIYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0051055
• LogD (pH = 7.4): 4.658372
• Log P: 5.0356565
• 摩尔折射率: 96.1556 cm^3
• 极化性: 36.222446 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.82
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4