2,5,7-trimethyl-N-(oxan-4-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 779867
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)NCC1CCOCC1
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)NCC1CCOCC1)C
• InChI: InChI=1S/C19H24N2O2/c1-12-8-13(2)18-16(10-14(3)21-17(18)9-12)19(22)20-11-15-4-6-23-7-5-15/h8-10,15H,4-7,11H2,1-3H3,(H,20,22)
• InChIKey: BMVUBKLVXTXTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-(oxan-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-(oxan-4-ylmethyl)quinoline-4-carboxamide
• 别名: 2,5,7-trimethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7552364
• LogD (pH = 7.4): 2.7848256
• Log P: 2.7852166
• 摩尔折射率: 91.9218 cm^3
• 极化性: 36.091545 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.25
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3