4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 787198
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(CC(CN(C(=O)c2ccc(SCCO)cc2)C)CC1)C(C)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C18H28N2O2S/c1-14(2)20-9-8-15(13-20)12-19(3)18(22)16-4-6-17(7-5-16)23-11-10-21/h4-7,14-15,21H,8-13H2,1-3H3
• InChIKey: NRXKXOSGTQKRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methylbenzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.482802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.586373
• LogD (pH = 7.4): -0.32897487
• Log P: 1.8074459
• 摩尔折射率: 98.9209 cm^3
• 极化性: 37.877186 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7