N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(3-hydroxypropyl)amino]-N-methylpyridine-3-carboxamide

• ChemBase编号: 574271
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(c1cnc(NCCCO)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H23N3O4/c1-22(12-15-13-25-16-5-2-3-6-17(16)26-15)19(24)14-7-8-18(21-11-14)20-9-4-10-23/h2-3,5-8,11,15,23H,4,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: OYOAMDNOBROKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(3-hydroxypropyl)amino]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(3-hydroxypropyl)amino]-N-methylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(3-hydroxypropyl)amino]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.9330635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73672885
• LogD (pH = 7.4): 0.8633788
• Log P: 0.8652797
• 摩尔折射率: 99.1545 cm^3
• 极化性: 37.160046 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.32
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7