4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 681235
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nc(s1)NC)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C20H26N4O2S/c1-4-16-13-23(19(26)18-14(2)22-20(21-3)27-18)11-10-17(25)24(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-13H2,1-3H3,(H,21,22)
• InChIKey: YADNQKRNPNZJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.8398695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1981308
• LogD (pH = 7.4): 2.1983175
• Log P: 2.19832
• 摩尔折射率: 108.1669 cm^3
• 极化性: 40.512306 Å^3
• 极化表面积: 65.54 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: 1.27
• LOG S: -3.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5