N-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 606074
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C18H29N3O3S/c1-14-5-6-16(25-14)13-21(8-7-19(2)3)18(23)15-11-17(22)20(12-15)9-10-24-4/h5-6,15H,7-13H2,1-4H3
• InChIKey: UFUQJVPEMYFIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9362224
• LogD (pH = 7.4): -0.18082689
• Log P: 0.91801256
• 摩尔折射率: 100.4775 cm^3
• 极化性: 38.617645 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9