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

• ChemBase编号: 736883
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)cc(no1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C24H23N3O2S/c1-16-15-30-23(25-16)17(2)27(3)24(28)21-14-20(26-29-21)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,17,22H,1-3H3
• InChIKey: VTWKMMMBBXDTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3547254
• LogD (pH = 7.4): 4.3548503
• Log P: 4.3548517
• 摩尔折射率: 118.4656 cm^3
• 极化性: 44.745667 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: 3.95
• LOG S: -5.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6