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

• ChemBase编号: 664831
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)NCCc2ncccc2C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C19H22N2O3/c1-13-5-4-9-20-16(13)8-10-21-19(22)15-11-14-6-3-7-17(23-2)18(14)24-12-15/h3-7,9,15H,8,10-12H2,1-2H3,(H,21,22)
• InChIKey: VRHPFZPFGZMUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.221833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1452756
• LogD (pH = 7.4): 2.2745042
• Log P: 2.2764525
• 摩尔折射率: 91.3739 cm^3
• 极化性: 35.51006 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: 2.26
• LOG S: -2.21
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5