N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 492985
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: n1c(cc(o1)CN(C(=O)CCc1c(ncs1)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H21N3O2S/c1-10(2)13-7-12(20-17-13)8-18(4)15(19)6-5-14-11(3)16-9-21-14/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: JPMSIFPJYFICFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0021508
• LogD (pH = 7.4): 2.0024824
• Log P: 2.0024867
• 摩尔折射率: 83.0452 cm^3
• 极化性: 31.340042 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.52
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6