3,5-dihydroxy-4-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 400785
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(CC(CNC(=O)c2cc(c(c(c2)O)C)O)CC1)C1CCOCC1
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)C)NCC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c1-12-16(21)8-14(9-17(12)22)18(23)19-10-13-2-5-20(11-13)15-3-6-24-7-4-15/h8-9,13,15,21-22H,2-7,10-11H2,1H3,(H,19,23)
• InChIKey: FNBGMYQFDBZMBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxy-4-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dihydroxy-4-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3,5-dihydroxy-4-methyl-N-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.924224
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4265492
• LogD (pH = 7.4): -1.307984
• Log P: -0.09911918
• 摩尔折射率: 93.0809 cm^3
• 极化性: 35.33412 Å^3
• 极化表面积: 82.03 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: 3
• Log P: 2.92
• LOG S: -3.55
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4