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

• ChemBase编号: 561895
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-23-18-8-4-3-7-16(18)17(11-20(23)24)21(25)22-12-14-10-15-6-2-5-9-19(15)26-13-14/h2-9,11,14H,10,12-13H2,1H3,(H,22,25)
• InChIKey: GHSPILQHOLGEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.173097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1574883
• LogD (pH = 7.4): 2.1574888
• Log P: 2.1574888
• 摩尔折射率: 99.5852 cm^3
• 极化性: 37.940506 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.05
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3