N-(furan-2-ylmethyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide

• ChemBase编号: 366724
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c2c(cc(c1)CN(CCC(=O)NCc1occc1)C)cccc2
• Canonical SMILES: CN(Cc1cnc2c(c1)cccc2)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C19H21N3O2/c1-22(9-8-19(23)21-13-17-6-4-10-24-17)14-15-11-16-5-2-3-7-18(16)20-12-15/h2-7,10-12H,8-9,13-14H2,1H3,(H,21,23)
• InChIKey: GFVTVZSGFZBUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide
• 别名: N-(2-furylmethyl)-3-[methyl(quinolin-3-ylmethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 13.77191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9747093
• LogD (pH = 7.4): 0.7538187
• Log P: 1.9887465
• 摩尔折射率: 93.0284 cm^3
• 极化性: 37.193745 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.6
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7