N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 538038
• 分子式: C18H19NO2S
• 平均质量: 313.41396
• 单一同位素质量: 313.11364985
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C18H19NO2S/c20-14-9-11-5-1-3-7-13(11)17(14)19-18(21)16-10-12-6-2-4-8-15(12)22-16/h1,3,5,7,10,14,17,20H,2,4,6,8-9H2,(H,19,21)/t14-,17-/m1/s1
• InChIKey: DTXWXTXAPQFDGW-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.198435
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.738931
• LogD (pH = 7.4): 3.738931
• Log P: 3.738931
• 摩尔折射率: 87.8982 cm^3
• 极化性: 33.309196 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2