N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 315540
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: n1c(CC(=O)NC(c2c(cc(cc2)C)C)c2cnccc2)csc1C
• Canonical SMILES: O=C(NC(c1ccc(cc1C)C)c1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H21N3OS/c1-13-6-7-18(14(2)9-13)20(16-5-4-8-21-11-16)23-19(24)10-17-12-25-15(3)22-17/h4-9,11-12,20H,10H2,1-3H3,(H,23,24)
• InChIKey: AWIJXVYDRQMQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(2,4-dimethylphenyl)(3-pyridinyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.766075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.447852
• LogD (pH = 7.4): 3.5124154
• Log P: 3.513319
• 摩尔折射率: 100.1825 cm^3
• 极化性: 38.40111 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.56
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5