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

• ChemBase编号: 428892
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C24H31N3O4/c1-18(2)13-26-14-22(31-17-20-7-5-9-25-12-20)15-27(16-24(26)29)23(28)11-19-6-4-8-21(10-19)30-3/h4-10,12,18,22H,11,13-17H2,1-3H3
• InChIKey: JWNIBVUTMVOBBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445738
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7443482
• LogD (pH = 7.4): 1.8036703
• Log P: 1.8044957
• 摩尔折射率: 118.0892 cm^3
• 极化性: 46.019203 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: 4.36
• LOG S: -2.44
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6