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

• ChemBase编号: 359321
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(C(=O)N(Cc2sc3c(c2)cccc3)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-20(2)8-9-22-12-15(11-18(22)23)19(24)21(3)13-16-10-14-6-4-5-7-17(14)25-16/h4-7,10,15H,8-9,11-13H2,1-3H3
• InChIKey: XIHCUYWGKPNFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4399655
• LogD (pH = 7.4): 0.31534854
• Log P: 1.4147102
• 摩尔折射率: 100.612 cm^3
• 极化性: 39.960884 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6