4-hydroxy-3-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 772253
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(CC(CNC(=O)c2cc(c(cc2)O)C)CC1)C1CCOCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-13-10-15(2-3-17(13)21)18(22)19-11-14-4-7-20(12-14)16-5-8-23-9-6-16/h2-3,10,14,16,21H,4-9,11-12H2,1H3,(H,19,22)
• InChIKey: SQFUSWPOANLOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-hydroxy-3-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-hydroxy-3-methyl-N-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.776417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1195421
• LogD (pH = 7.4): -0.98928547
• Log P: 0.14679097
• 摩尔折射率: 91.1 cm^3
• 极化性: 34.709206 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4