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

• ChemBase编号: 515995
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(c1cnc(N(CCO)C)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C19H23N3O4/c1-21(9-10-23)18-8-7-14(11-20-18)19(24)22(2)12-15-13-25-16-5-3-4-6-17(16)26-15/h3-8,11,15,23H,9-10,12-13H2,1-2H3
• InChIKey: NFCQNQUBRGRZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3509455
• LogD (pH = 7.4): 1.4393245
• Log P: 1.4405856
• 摩尔折射率: 98.5239 cm^3
• 极化性: 37.159454 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6