3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 864967
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)18-10-9-17(20(25)22-18)21(26)24-12-6-11-23(13-14-24)19-8-5-4-7-16(19)3/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,22,25)
• InChIKey: YCCXPAKHSPMTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.693698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5190067
• LogD (pH = 7.4): 2.6436594
• Log P: 2.6457033
• 摩尔折射率: 107.0051 cm^3
• 极化性: 39.491245 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.58
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3