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

• ChemBase编号: 514515
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)c1ccccc1)C)CCc1scnc1C
• InChI: InChI=1S/C18H19N3O2S/c1-13-17(24-12-19-13)8-9-18(22)21(2)11-15-10-16(23-20-15)14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: QQXOQVXSKDIBCD-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-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-phenylisoxazol-3-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 93.8663 cm^3
• 极化性: 36.801796 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3559577
• LogD (pH = 7.4): 2.3562872
• Log P: 2.3562915