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

• ChemBase编号: 320892
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)CN(C(=O)CCc2ccc(cc2)OC)CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O4/c1-28-19-8-5-17(6-9-19)7-10-21(26)25-15-20(29-2)14-24(22(27)16-25)13-18-4-3-11-23-12-18/h3-6,8-9,11-12,20H,7,10,13-16H2,1-2H3
• InChIKey: NPYGOWYDGAVHSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400799
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9324888
• LogD (pH = 7.4): 1.0037515
• Log P: 1.0047611
• 摩尔折射率: 108.946 cm^3
• 极化性: 42.344643 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -0.86
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5