6-(benzyloxy)-1-cyclohexyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 418413
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)nc(sc1)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C23H29N3O3S/c1-17-24-21(16-30-17)23(28)25-12-20(29-15-18-8-4-2-5-9-18)13-26(22(27)14-25)19-10-6-3-7-11-19/h2,4-5,8-9,16,19-20H,3,6-7,10-15H2,1H3
• InChIKey: RMPAVBCZZNVJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.399996
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.922346
• LogD (pH = 7.4): 2.9223492
• Log P: 2.9223492
• 摩尔折射率: 116.2786 cm^3
• 极化性: 44.867146 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.28
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5