N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 636453
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-23-18-8-4-2-7-15(18)12-17(21(23)25)20(24)22-13-16-11-10-14-6-3-5-9-19(14)26-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,24)/t16-/m1/s1
• InChIKey: ZAHQLRQDYYTKPH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6534586
• LogD (pH = 7.4): 2.6534588
• Log P: 2.6534588
• 摩尔折射率: 99.3213 cm^3
• 极化性: 37.87094 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.962512

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.12
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3