1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 518104
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(=O)N(CCN(CC1)CC1CC=CCC1)CCOc1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CCOc1ccccc1)CC1CCC=CC1
• InChI: InChI=1S/C20H28N2O2/c23-20-11-12-21(17-18-7-3-1-4-8-18)13-14-22(20)15-16-24-19-9-5-2-6-10-19/h1-3,5-6,9-10,18H,4,7-8,11-17H2
• InChIKey: MIEQWOQBFKOGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-(2-phenoxyethyl)-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): -0.63798505
• LogD (pH = 7.4): 0.5667203
• Log P: 2.7704613
• 摩尔折射率: 97.8325 cm^3
• 极化性: 37.829662 Å^3
• 极化表面积: 32.78 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: 4.47
• LOG S: -2.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6