2-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide

• ChemBase编号: 656539
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: [C@@H]1([C@@H](c2c(C1)cccc2)c1ccc(OCC(=O)NC)cc1)O
• Canonical SMILES: CNC(=O)COc1ccc(cc1)[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C18H19NO3/c1-19-17(21)11-22-14-8-6-12(7-9-14)18-15-5-3-2-4-13(15)10-16(18)20/h2-9,16,18,20H,10-11H2,1H3,(H,19,21)/t16-,18-/m1/s1
• InChIKey: VAJCWCZJYZLPOB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide
• IUPAC传统名: 2-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide
• 别名: 2-{4-[(1R*,2R*)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.452029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8300351
• LogD (pH = 7.4): 1.8300351
• Log P: 1.8300351
• 摩尔折射率: 84.442 cm^3
• 极化性: 32.581642 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4