4-(2-cyclopropylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 344489
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)CC2CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CC1CC1
• InChI: InChI=1S/C26H32N2O4/c1-31-23-9-5-8-22(14-23)19-32-24-16-27(13-12-20-6-3-2-4-7-20)26(30)18-28(17-24)25(29)15-21-10-11-21/h2-9,14,21,24H,10-13,15-19H2,1H3
• InChIKey: COAUCOKOMNPKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-cyclopropylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-(cyclopropylacetyl)-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.925057
• LogD (pH = 7.4): 2.9250572
• Log P: 2.9250572
• 摩尔折射率: 123.1219 cm^3
• 极化性: 48.0268 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8