4-(cyclohex-3-ene-1-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 544088
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)C2CC=CCC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(C)C)C(=O)CN(C1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C24H34N2O4/c1-18(2)13-25-14-22(30-17-19-8-7-11-21(12-19)29-3)15-26(16-23(25)27)24(28)20-9-5-4-6-10-20/h4-5,7-8,11-12,18,20,22H,6,9-10,13-17H2,1-3H3
• InChIKey: GRCNAOWINWBEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-ene-1-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(cyclohex-3-ene-1-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-(3-cyclohexen-1-ylcarbonyl)-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445776
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9394083
• LogD (pH = 7.4): 2.9394088
• Log P: 2.9394088
• 摩尔折射率: 117.843 cm^3
• 极化性: 45.55996 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -2.5
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5