2-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 462715
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c2c(oc(=O)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(CN1Cc3ccccc3CC1C(=O)N)cc(=O)o2
• InChI: InChI=1S/C22H22N2O3/c1-2-14-7-8-20-18(9-14)17(11-21(25)27-20)13-24-12-16-6-4-3-5-15(16)10-19(24)22(23)26/h3-9,11,19H,2,10,12-13H2,1H3,(H2,23,26)
• InChIKey: RSDIAZZQONMLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(6-ethyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.673265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.569865
• LogD (pH = 7.4): 3.102518
• Log P: 3.1160784
• 摩尔折射率: 104.5486 cm^3
• 极化性: 40.104683 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.36
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4