1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 844185
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H21N3OS/c1-13-6-3-4-7-16(13)19-8-5-9-20(11-10-19)17(21)15-12-22-14(2)18-15/h3-4,6-7,12H,5,8-11H2,1-2H3
• InChIKey: PRVFUHDZQRHSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.623888
• LogD (pH = 7.4): 2.7487187
• Log P: 2.750567
• 摩尔折射率: 90.6621 cm^3
• 极化性: 33.692436 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2