N-methyl-N-(quinolin-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 468868
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: C1(C(=O)N(Cc2c3c(nccc3)ccc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H20N2O2/c1-23(13-16-7-4-9-19-18(16)8-5-11-22-19)21(24)17-12-15-6-2-3-10-20(15)25-14-17/h2-11,17H,12-14H2,1H3
• InChIKey: JXKORTPNXKKKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-(quinolin-5-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1831357
• LogD (pH = 7.4): 3.200988
• Log P: 3.201221
• 摩尔折射率: 96.6672 cm^3
• 极化性: 38.771736 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.08
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3