N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,2-dimethylmorpholin-4-yl)pyridine-2-carboxamide

• ChemBase编号: 554735
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(c2cc(C(=O)NCc3cc4c(OCO4)cc3)ncc2)CC(OCC1)(C)C
• Canonical SMILES: O=C(c1nccc(c1)N1CCOC(C1)(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-20(2)12-23(7-8-27-20)15-5-6-21-16(10-15)19(24)22-11-14-3-4-17-18(9-14)26-13-25-17/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,22,24)
• InChIKey: AJMVIPVAOYYLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,2-dimethylmorpholin-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,2-dimethylmorpholin-4-yl)pyridine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-dimethyl-4-morpholinyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.552758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.091882
• LogD (pH = 7.4): 2.149352
• Log P: 2.1501417
• 摩尔折射率: 100.4438 cm^3
• 极化性: 38.340027 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4