1-cyclohexyl-4-[3-(3-methoxyphenyl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 509195
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(OC)ccc2)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H35N3O4/c1-33-24-9-5-6-21(16-24)10-11-26(31)29-17-25(34-20-22-12-14-28-15-13-22)18-30(27(32)19-29)23-7-3-2-4-8-23/h5-6,9,12-16,23,25H,2-4,7-8,10-11,17-20H2,1H3
• InChIKey: FASXTPTVKJQDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(3-methoxyphenyl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[3-(3-methoxyphenyl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[3-(3-methoxyphenyl)propanoyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.414835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.699604
• LogD (pH = 7.4): 2.8025007
• Log P: 2.8040316
• 摩尔折射率: 129.9602 cm^3
• 极化性: 50.813515 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: 4.4
• LOG S: -3.54
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7