1-(2-methoxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 833322
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)Nc1nnc(s1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O3S/c1-14-3-5-16(6-4-14)26-11-8-17-21-22-19(27-17)20-18(24)15-7-9-23(13-15)10-12-25-2/h3-6,15H,7-13H2,1-2H3,(H,20,22,24)
• InChIKey: VEPNJMBBXAAXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.39193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43208018
• LogD (pH = 7.4): 1.3415866
• Log P: 2.2116437
• 摩尔折射率: 107.8837 cm^3
• 极化性: 40.350018 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.13
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9