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

• ChemBase编号: 652576
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c(nccc1)CC1Cc2c(OC1)c(OC)ccc2)C(=O)N
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncccc1C(=O)N
• InChI: InChI=1S/C17H18N2O3/c1-21-15-6-2-4-12-8-11(10-22-16(12)15)9-14-13(17(18)20)5-3-7-19-14/h2-7,11H,8-10H2,1H3,(H2,18,20)
• InChIKey: WPTKTHGSTXKQTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5673938
• LogD (pH = 7.4): 1.5922627
• Log P: 1.5925897
• 摩尔折射率: 82.5603 cm^3
• 极化性: 31.545038 Å^3
• 极化表面积: 74.44 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: 2.27
• LOG S: -3.31
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4