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

• ChemBase编号: 765781
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O3/c1-18-16-7-6-12(10-20-16)17(21)19-9-8-13-11-22-14-4-2-3-5-15(14)23-13/h2-7,10,13H,8-9,11H2,1H3,(H,18,20)(H,19,21)
• InChIKey: YZRWHPNWESFHET-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-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(methylamino)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.6473465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1910105
• LogD (pH = 7.4): 1.3295922
• Log P: 1.3317056
• 摩尔折射率: 87.9655 cm^3
• 极化性: 32.844257 Å^3
• 极化表面积: 72.48 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: 2.89
• LOG S: -4.47
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4