[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 645091
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)C1(c2ccc(cc2)C)CCCC1)C)C
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C23H30N4OS/c1-15-8-10-19(11-9-15)23(12-6-7-13-23)22-25-20(28-26-22)14-27(5)16(2)21-17(3)29-18(4)24-21/h8-11,16H,6-7,12-14H2,1-5H3
• InChIKey: WDXCPTYYLHEYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8468604
• LogD (pH = 7.4): 6.0776744
• Log P: 6.081577
• 摩尔折射率: 129.1907 cm^3
• 极化性: 44.96565 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.39
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6