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

• ChemBase编号: 451905
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H25N3O4/c1-23(11-4-12-24)19-8-7-15(13-22-19)20(25)21-10-9-16-14-26-17-5-2-3-6-18(17)27-16/h2-3,5-8,13,16,24H,4,9-12,14H2,1H3,(H,21,25)
• InChIKey: DDXVQQIIDZGENE-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)(methyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)(methyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)(methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.600016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2407857
• LogD (pH = 7.4): 1.3354669
• Log P: 1.3368291
• 摩尔折射率: 103.358 cm^3
• 极化性: 38.995586 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 8