3-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 699254
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H24N2O2S/c22-20(24)17-6-3-4-14(11-17)10-15-8-9-23(13-15)21(25)19-12-16-5-1-2-7-18(16)26-19/h3-4,6,11-12,15H,1-2,5,7-10,13H2,(H2,22,24)
• InChIKey: TYQNQKYEDIFHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9685957
• LogD (pH = 7.4): 3.9685965
• Log P: 3.9685965
• 摩尔折射率: 105.027 cm^3
• 极化性: 39.21254 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.82
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4