2,6-dihydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 864789
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2cnccc2)c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H21N3O4/c22-15-4-1-5-16(23)17(15)18(24)20-12-14(13-3-2-6-19-11-13)21-7-9-25-10-8-21/h1-6,11,14,22-23H,7-10,12H2,(H,20,24)
• InChIKey: NBPANFYWHKALEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide
• 别名: 2,6-dihydroxy-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.0415
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8838472
• LogD (pH = 7.4): 2.013925
• Log P: 2.1071434
• 摩尔折射率: 93.2144 cm^3
• 极化性: 35.629147 Å^3
• 极化表面积: 94.92 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: 6
• 质子供体: 3
• Log P: 0.7
• LOG S: -0.42
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 5