2-cyclohexyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 401243
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc2oc(nc2cc1)C1CCCCC1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)C)C)C
• InChI: InChI=1S/C22H27N3O2S/c1-13(20-14(2)28-15(3)23-20)25(4)22(26)17-10-11-18-19(12-17)27-21(24-18)16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3
• InChIKey: BFUYIHJBFUQXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.653566
• LogD (pH = 7.4): 4.6568108
• Log P: 4.6568522
• 摩尔折射率: 110.5275 cm^3
• 极化性: 43.31115 Å^3
• 极化表面积: 59.23 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: 4.59
• LOG S: -6.17
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4