2-hydroxy-5-methoxy-N-[(1r,4r)-4-methoxycyclohexyl]benzamide

• ChemBase编号: 667946
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(C(=O)N[C@H]2CC[C@@H](CC2)OC)c(ccc(c1)OC)O
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(OC)ccc1O
• InChI: InChI=1S/C15H21NO4/c1-19-11-5-3-10(4-6-11)16-15(18)13-9-12(20-2)7-8-14(13)17/h7-11,17H,3-6H2,1-2H3,(H,16,18)/t10-,11-
• InChIKey: IDOLUZPHQAQADF-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• IUPAC传统名: 2-hydroxy-5-methoxy-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• 别名: 2-hydroxy-5-methoxy-N-(trans-4-methoxycyclohexyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.622049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2916784
• LogD (pH = 7.4): 2.2668836
• Log P: 2.292004
• 摩尔折射率: 75.9121 cm^3
• 极化性: 29.163029 Å^3
• 极化表面积: 67.79 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: 1.74
• LOG S: -2.14
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4