1-(2-cyclopentyl-2-phenylacetyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 716901
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(N1CCC(=O)N(Cc2cc(OC)ccc2)CC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H32N2O3/c1-31-23-13-7-8-20(18-23)19-28-17-16-27(15-14-24(28)29)26(30)25(22-11-5-6-12-22)21-9-3-2-4-10-21/h2-4,7-10,13,18,22,25H,5-6,11-12,14-17,19H2,1H3
• InChIKey: RPZORESJFHXSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentyl-2-phenylacetyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-cyclopentyl-2-phenylacetyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[cyclopentyl(phenyl)acetyl]-4-(3-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7020712
• LogD (pH = 7.4): 3.7020717
• Log P: 3.7020717
• 摩尔折射率: 121.6115 cm^3
• 极化性: 47.33598 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5