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

• ChemBase编号: 437063
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O4/c23-11-3-9-20-18-7-6-14(12-22-18)19(24)21-10-8-15-13-25-16-4-1-2-5-17(16)26-15/h1-2,4-7,12,15,23H,3,8-11,13H2,(H,20,22)(H,21,24)
• InChIKey: WTQFRZMJYCWCOL-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-[(3-hydroxypropyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.619697
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.57004553
• LogD (pH = 7.4): 0.6996111
• Log P: 0.70156336
• 摩尔折射率: 99.1232 cm^3
• 极化性: 37.1603 Å^3
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 8