6-(cyclopropylmethoxy)-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 337842
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1)OC
• InChI: InChI=1S/C25H31N3O5/c1-31-21-7-8-23(32-2)20(10-21)11-24(29)28-15-22(33-17-18-5-6-18)14-27(25(30)16-28)13-19-4-3-9-26-12-19/h3-4,7-10,12,18,22H,5-6,11,13-17H2,1-2H3
• InChIKey: QBOGUUGHTBBMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(2,5-dimethoxyphenyl)acetyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400372
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1108263
• LogD (pH = 7.4): 1.1820889
• Log P: 1.1830986
• 摩尔折射率: 122.7502 cm^3
• 极化性: 47.82685 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.54
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 7