1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one

• ChemBase编号: 522081
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C1(=O)N(CCN(CC1)Cc1cc2c(N(CCC2)C)cc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C19H27N3O/c1-3-9-22-13-12-21(11-8-19(22)23)15-16-6-7-18-17(14-16)5-4-10-20(18)2/h3,6-7,14H,1,4-5,8-13,15H2,2H3
• InChIKey: IVIOJYVPELIVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• 别名: 4-allyl-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.55533737
• LogD (pH = 7.4): 1.1919966
• Log P: 2.422274
• 摩尔折射率: 96.5332 cm^3
• 极化性: 36.37194 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -1.89
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4