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

• ChemBase编号: 838670
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: n1c(scc1CN(C(=O)CCc1cc(no1)Cl)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O2S/c1-21(16(22)8-7-14-9-15(18)20-23-14)10-13-11-24-17(19-13)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3
• InChIKey: IWSMMPFCYMADBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(3-chloro-5-isoxazolyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1382334
• LogD (pH = 7.4): 3.13834
• Log P: 3.1383412
• 摩尔折射率: 105.3222 cm^3
• 极化性: 36.360184 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: 2.73
• LOG S: -4.17
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6