N-(cyclobutylmethyl)-2-methoxy-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 359327
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H26N2O3/c1-25-20-12-18(17-9-2-3-10-19(17)22-20)21(24)23(13-15-6-4-7-15)14-16-8-5-11-26-16/h2-3,9-10,12,15-16H,4-8,11,13-14H2,1H3
• InChIKey: SEYXZPGDWOQUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-methoxy-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-methoxy-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-(cyclobutylmethyl)-2-methoxy-N-(tetrahydrofuran-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5094063
• LogD (pH = 7.4): 3.509414
• Log P: 3.5094142
• 摩尔折射率: 100.4255 cm^3
• 极化性: 39.94967 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.45
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6