N-[(4-phenyloxan-4-yl)methyl]quinoline-5-carboxamide

• ChemBase编号: 733186
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(c1c2c(nccc2)ccc1)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1cccc2c1cccn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H22N2O2/c25-21(19-8-4-10-20-18(19)9-5-13-23-20)24-16-22(11-14-26-15-12-22)17-6-2-1-3-7-17/h1-10,13H,11-12,14-16H2,(H,24,25)
• InChIKey: OUGPEQPKJHADTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]quinoline-5-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]quinoline-5-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.392232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1374416
• LogD (pH = 7.4): 3.1387913
• Log P: 3.1388085
• 摩尔折射率: 101.741 cm^3
• 极化性: 40.41725 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4