N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 572570
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C14H19N3O2S/c1-9(2)11-7-12(19-16-11)14(18)17(4)6-5-13-10(3)15-8-20-13/h7-9H,5-6H2,1-4H3
• InChIKey: RTXUHNJRYJZMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8660853
• LogD (pH = 7.4): 1.8664097
• Log P: 1.8664137
• 摩尔折射率: 79.1042 cm^3
• 极化性: 29.313208 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5