6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one

• ChemBase编号: 500084
• 分子式: C31H36N2O7
• 平均质量: 548.62674
• 单一同位素质量: 548.2522515
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C31H36N2O7/c1-36-25-12-8-11-23(15-25)21-40-26-18-32(14-13-22-9-6-5-7-10-22)29(34)20-33(19-26)31(35)24-16-27(37-2)30(39-4)28(17-24)38-3/h5-12,15-17,26H,13-14,18-21H2,1-4H3
• InChIKey: LULAWDWJHNKUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432667
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.33782
• LogD (pH = 7.4): 3.33782
• Log P: 3.33782
• 摩尔折射率: 151.2077 cm^3
• 极化性: 58.338158 Å^3
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.75
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 7