1-cyclohexyl-4-(dimethyl-1,3-thiazole-5-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 371540
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)C2CCCCC2)c(nc(s1)C)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C23H30N4O3S/c1-16-22(31-17(2)25-16)23(29)26-12-20(30-15-18-7-6-10-24-11-18)13-27(21(28)14-26)19-8-4-3-5-9-19/h6-7,10-11,19-20H,3-5,8-9,12-15H2,1-2H3
• InChIKey: FNTSOFURUHZSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(dimethyl-1,3-thiazole-5-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(dimethyl-1,3-thiazole-5-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.40098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5224009
• LogD (pH = 7.4): 1.5818095
• Log P: 1.582636
• 摩尔折射率: 118.8693 cm^3
• 极化性: 45.750675 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.38
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5