1-cyclohexyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 314074
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H33N3O4/c1-2-14-33-24-12-6-9-22(15-24)27(32)29-17-25(34-20-21-8-7-13-28-16-21)18-30(26(31)19-29)23-10-4-3-5-11-23/h2,6-9,12-13,15-16,23,25H,1,3-5,10-11,14,17-20H2
• InChIKey: XOXNVGRSYKADAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[3-(allyloxy)benzoyl]-1-cyclohexyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.402088
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0504
• LogD (pH = 7.4): 3.1097221
• Log P: 3.1105475
• 摩尔折射率: 130.4705 cm^3
• 极化性: 50.354992 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.05
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8