1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 837354
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCC(=O)NCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C23H25N3O2/c1-16-3-4-18-14-19(15-26-11-9-22(27)24-10-12-26)23(25-21(18)13-16)17-5-7-20(28-2)8-6-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
• InChIKey: KLJPPFDISBXLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.545629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43849954
• LogD (pH = 7.4): 2.1607642
• Log P: 3.4213276
• 摩尔折射率: 110.3245 cm^3
• 极化性: 45.305565 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4