N-[2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 680176
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C21H23N3OS/c1-4-11-24(14-20-9-5-15(2)26-20)13-19-7-6-17-12-18(22-16(3)25)8-10-21(17)23-19/h4-10,12H,1,11,13-14H2,2-3H3,(H,22,25)
• InChIKey: NTEBVGJQPSHRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)quinolin-6-yl]acetamide
• 别名: N-[2-({allyl[(5-methyl-2-thienyl)methyl]amino}methyl)quinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.312729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6217892
• LogD (pH = 7.4): 4.1585546
• Log P: 4.405945
• 摩尔折射率: 108.5843 cm^3
• 极化性: 42.342278 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.44
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7