4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 658198
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N2O2/c1-4-23-12-15-6-5-9-21(15)19(22)17-11-14(3)20-18-8-7-13(2)10-16(17)18/h7-8,10-11,15H,4-6,9,12H2,1-3H3
• InChIKey: PDMACSWOTWYRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 4-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8440642
• LogD (pH = 7.4): 2.8490179
• Log P: 2.8490815
• 摩尔折射率: 91.4871 cm^3
• 极化性: 36.171406 Å^3
• 极化表面积: 42.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.2
• 极化表面积: 42.43 Å^2