1-(2-methoxyethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 689394
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: C1(C(=O)N(Cc2nc(sc2)C)C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C14H21N3O3S/c1-10-15-12(9-21-10)8-16(2)14(19)11-6-13(18)17(7-11)4-5-20-3/h9,11H,4-8H2,1-3H3
• InChIKey: UHEKTKRVBJGTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)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): -0.7970273
• LogD (pH = 7.4): -0.7960571
• Log P: -0.7960447
• 摩尔折射率: 79.6391 cm^3
• 极化性: 30.75025 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6