N-[2-methyl-6-(propan-2-yl)phenyl]-2-[(quinolin-3-ylmethyl)amino]acetamide

• ChemBase编号: 514862
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CNCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O/c1-15(2)19-9-6-7-16(3)22(19)25-21(26)14-23-12-17-11-18-8-4-5-10-20(18)24-13-17/h4-11,13,15,23H,12,14H2,1-3H3,(H,25,26)
• InChIKey: OHDBMFRHBLFKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-[(quinolin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-[(quinolin-3-ylmethyl)amino]acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-[(quinolin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.660338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.951953
• LogD (pH = 7.4): 3.6837564
• Log P: 4.359965
• 摩尔折射率: 106.8212 cm^3
• 极化性: 42.07111 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6