1-cyclohexyl-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 690182
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H31N3O4/c26-21-15-24(22(27)20-9-5-11-28-20)13-19(29-16-17-6-4-10-23-12-17)14-25(21)18-7-2-1-3-8-18/h4,6,10,12,18-20H,1-3,5,7-9,11,13-16H2
• InChIKey: PYZHCQZXMQGOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(3-pyridinylmethoxy)-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.274359
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0662792
• LogD (pH = 7.4): 1.1256013
• Log P: 1.1264267
• 摩尔折射率: 107.9138 cm^3
• 极化性: 42.37512 Å^3
• 极化表面积: 71.97 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: 3.45
• LOG S: -1.21
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5