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

• ChemBase编号: 436949
• 分子式: C15H21ClN4OS
• 平均质量: 340.87144
• 单一同位素质量: 340.11245999
• SMILES: n1c(sc(c1Cl)CN1C(c2c(onc2C)C)CCC1)N(C)C
• Canonical SMILES: CN(c1sc(c(n1)Cl)CN1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C15H21ClN4OS/c1-9-13(10(2)21-18-9)11-6-5-7-20(11)8-12-14(16)17-15(22-12)19(3)4/h11H,5-8H2,1-4H3
• InChIKey: SOCXSFXPYFKQLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4861536
• LogD (pH = 7.4): 2.9874291
• Log P: 3.207905
• 摩尔折射率: 92.3682 cm^3
• 极化性: 34.034122 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.8
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4