4-[(3-methylphenyl)methyl]-1-(4-oxo-4H-chromene-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 465091
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C23H22N2O4/c1-16-5-4-6-17(13-16)15-25-12-11-24(10-9-22(25)27)23(28)21-14-19(26)18-7-2-3-8-20(18)29-21/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: PWDUEXWXQDQCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)methyl]-1-(4-oxo-4H-chromene-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methylphenyl)methyl]-1-(4-oxochromene-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(3-methylbenzyl)-1-[(4-oxo-4H-chromen-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.104451
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3592916
• LogD (pH = 7.4): 2.3592916
• Log P: 2.3592918
• 摩尔折射率: 110.2934 cm^3
• 极化性: 41.549004 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.72
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3