N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 650745
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: O1c2c(CC(C1)Cc1nccc(C(=O)NCC)c1)cccc2OC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H22N2O3/c1-3-20-19(22)15-7-8-21-16(11-15)10-13-9-14-5-4-6-17(23-2)18(14)24-12-13/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: PUKFXRJLJTUAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide
• 别名: N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.274426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1643195
• LogD (pH = 7.4): 2.1729624
• Log P: 2.1730738
• 摩尔折射率: 92.2056 cm^3
• 极化性: 35.22123 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: 2.51
• LOG S: -3.72
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5