N-[2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 321746
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C1(=C(OCCO1)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C20H24N2O5/c1-13-18(27-10-9-25-13)20(24)22-7-6-14-4-5-16(11-15(14)12-22)21-19(23)17-3-2-8-26-17/h4-5,11,17H,2-3,6-10,12H2,1H3,(H,21,23)
• InChIKey: NTJSFVQDGLMGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6364599
• LogD (pH = 7.4): 0.63645846
• Log P: 0.63646007
• 摩尔折射率: 102.7295 cm^3
• 极化性: 38.202633 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.28
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3