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

• ChemBase编号: 322687
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-21(2)17-8-7-13(11-20-17)18(22)19-10-9-14-12-23-15-5-3-4-6-16(15)24-14/h3-8,11,14H,9-10,12H2,1-2H3,(H,19,22)
• InChIKey: GHXQTOYMIMHXMN-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-(dimethylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.626761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8638558
• LogD (pH = 7.4): 1.9654956
• Log P: 1.9669714
• 摩尔折射率: 92.2003 cm^3
• 极化性: 34.681053 Å^3
• 极化表面积: 63.69 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: 3.08
• LOG S: -5.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4