2,7,8-trimethyl-N,N-bis(prop-2-en-1-yl)quinoline-4-carboxamide

• ChemBase编号: 540968
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: c1(C(=O)N(CC=C)CC=C)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: C=CCN(C(=O)c1cc(C)nc2c1ccc(c2C)C)CC=C
• InChI: InChI=1S/C19H22N2O/c1-6-10-21(11-7-2)19(22)17-12-14(4)20-18-15(5)13(3)8-9-16(17)18/h6-9,12H,1-2,10-11H2,3-5H3
• InChIKey: ZUSGTGOCSHQWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-N,N-bis(prop-2-en-1-yl)quinoline-4-carboxamide
• IUPAC传统名: 2,7,8-trimethyl-N,N-bis(prop-2-en-1-yl)quinoline-4-carboxamide
• 别名: N,N-diallyl-2,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0406795
• LogD (pH = 7.4): 4.049492
• Log P: 4.0496054
• 摩尔折射率: 91.8504 cm^3
• 极化性: 35.700733 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.67
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5