N-(1-benzothiophen-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 503434
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(scc3)cc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C18H23N3O2S/c1-20(2)6-7-21-12-15(10-17(21)22)18(23)19-11-13-3-4-16-14(9-13)5-8-24-16/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,19,23)
• InChIKey: KAKODFQRJCBJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.639601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.796081
• LogD (pH = 7.4): -0.040766954
• Log P: 1.0585946
• 摩尔折射率: 95.9312 cm^3
• 极化性: 38.114494 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6