N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)pyridine-3-carboxamide

• ChemBase编号: 786025
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(c2[nH]ccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1[nH]ccc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-20(14-7-8-17(23-12-14)16-4-3-10-21-16)22-11-9-15-13-25-18-5-1-2-6-19(18)26-15/h1-8,10,12,15,21H,9,11,13H2,(H,22,24)
• InChIKey: GVFXDHXAKRVHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.9520235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.296701
• LogD (pH = 7.4): 2.2974215
• Log P: 2.297431
• 摩尔折射率: 96.8587 cm^3
• 极化性: 38.49989 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.39
• LOG S: -3.79
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5