1-cyclohexyl-4-(2,2-diethylcyclopropanecarbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 507224
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: C1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)C(C1)(CC)CC
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C25H37N3O3/c1-3-25(4-2)14-22(25)24(30)27-15-21(31-18-19-10-8-9-13-26-19)16-28(23(29)17-27)20-11-6-5-7-12-20/h8-10,13,20-22H,3-7,11-12,14-18H2,1-2H3
• InChIKey: HFZXUAVRSXNENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(2,2-diethylcyclopropanecarbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(2,2-diethylcyclopropanecarbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(2,2-diethylcyclopropyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.414442
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0121262
• LogD (pH = 7.4): 3.0201626
• Log P: 3.020266
• 摩尔折射率: 119.2768 cm^3
• 极化性: 47.182438 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.12
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5