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

• ChemBase编号: 651384
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H23N3O2S/c1-14-18(16(3)25-22-14)9-10-20(24)23(11-17-7-5-4-6-8-17)12-19-15(2)21-13-26-19/h4-8,13H,9-12H2,1-3H3
• InChIKey: FYQUIAJAWBSGNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7627063
• LogD (pH = 7.4): 2.762994
• Log P: 2.7629979
• 摩尔折射率: 103.5746 cm^3
• 极化性: 38.979572 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7