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

• ChemBase编号: 591034
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(c1cnc(NCCO)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H21N3O4/c1-21(11-14-12-24-15-4-2-3-5-16(15)25-14)18(23)13-6-7-17(20-10-13)19-8-9-22/h2-7,10,14,22H,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: NZGNFVLHYSHKBL-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)amino]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(2-hydroxyethyl)amino]-N-methylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(2-hydroxyethyl)amino]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.585695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6821674
• LogD (pH = 7.4): 0.80351156
• Log P: 0.8053199
• 摩尔折射率: 94.2891 cm^3
• 极化性: 35.32516 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 0.85
• LOG S: -2.43
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6