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

• ChemBase编号: 724821
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nc(s1)C)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C21H27N3O2S/c1-4-17-14-23(21(26)20-18(5-2)22-15(3)27-20)12-11-19(25)24(17)13-16-9-7-6-8-10-16/h6-10,17H,4-5,11-14H2,1-3H3
• InChIKey: OFPJLMSOUOXSII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8648157
• LogD (pH = 7.4): 2.8648913
• Log P: 2.8648922
• 摩尔折射率: 107.5674 cm^3
• 极化性: 41.127033 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.33
• LOG S: -4.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5