1-(cyclohex-3-en-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 843625
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCN(CC2CC=CCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)CC1CCC=CC1
• InChI: InChI=1S/C20H28N2O2/c1-24-19-9-7-18(8-10-19)16-22-14-13-21(12-11-20(22)23)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-16H2,1H3
• InChIKey: ZUGMXGQPSKOEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-(4-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): -0.5148056
• LogD (pH = 7.4): 1.07189
• Log P: 2.6932135
• 摩尔折射率: 98.3561 cm^3
• 极化性: 37.824833 Å^3
• 极化表面积: 32.78 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: 3.7
• LOG S: -1.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4