1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 827882
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(CC(=O)N2CCC(=O)N(CC2)C)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C13H19N3O2S/c1-9-11(19-10(2)14-9)8-13(18)16-5-4-12(17)15(3)6-7-16/h4-8H2,1-3H3
• InChIKey: PRGHJSHTRRHDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-methyl-1,4-diazepan-5-one
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-methyl-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): -0.5209288
• LogD (pH = 7.4): -0.51907235
• Log P: -0.51904863
• 摩尔折射率: 73.4365 cm^3
• 极化性: 28.107378 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2