N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-4-carboxamide

• ChemBase编号: 751656
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3/c1-21-16-9-14(6-7-18-16)17(20)19-10-12-8-13-4-2-3-5-15(13)22-11-12/h2-7,9,12H,8,10-11H2,1H3,(H,19,20)
• InChIKey: YBJHJUWILREPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.807781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0551076
• LogD (pH = 7.4): 2.0551353
• Log P: 2.0551357
• 摩尔折射率: 83.1249 cm^3
• 极化性: 31.696651 Å^3
• 极化表面积: 60.45 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: 2.26
• LOG S: -3.31
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4