N-methyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 413735
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(sc1)NC)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H22N4OS/c1-13-6-3-4-7-15(13)20-8-5-9-21(11-10-20)16(22)14-12-23-17(18-2)19-14/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,18,19)
• InChIKey: SWXJKFTYAZBAET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6578465
• LogD (pH = 7.4): 2.782682
• Log P: 2.7845304
• 摩尔折射率: 95.8885 cm^3
• 极化性: 34.913456 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3