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

• ChemBase编号: 710907
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21N3O4/c23-14-10-22(11-14)18-6-5-13(9-21-18)19(24)20-8-7-15-12-25-16-3-1-2-4-17(16)26-15/h1-6,9,14-15,23H,7-8,10-12H2,(H,20,24)
• InChIKey: VVSOOQQQIZJSJW-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-hydroxyazetidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-hydroxyazetidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.374668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0846975
• LogD (pH = 7.4): 1.1639932
• Log P: 1.1651114
• 摩尔折射率: 96.1938 cm^3
• 极化性: 36.44049 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.64
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5