1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propyl-1,4-diazepan-5-one

• ChemBase编号: 735021
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC(=O)N(CC1)CCC
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O3/c1-3-13-22-15-16-23(14-10-19(22)24)20(25)21(11-4-5-12-21)17-6-8-18(26-2)9-7-17/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: VNQQVROZBLYNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propyl-1,4-diazepan-5-one
• 别名: 1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-propyl-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): 2.681355
• LogD (pH = 7.4): 2.6813552
• Log P: 2.6813552
• 摩尔折射率: 101.6229 cm^3
• 极化性: 39.584167 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -1.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2