2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 468433
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(NC(C)C)c1cc(ncc1)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H24N2O3/c1-13(2)22-20(23)16-6-7-21-17(10-16)9-14-8-15-4-5-18(24-3)11-19(15)25-12-14/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,22,23)
• InChIKey: IOEJBCYQRBISBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide
• 别名: N-isopropyl-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.376951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5810184
• LogD (pH = 7.4): 2.589539
• Log P: 2.5896487
• 摩尔折射率: 96.6244 cm^3
• 极化性: 37.05894 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5