N-ethyl-N-[1-({[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 344267
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCC(C1)N(C(=O)C)CC
• InChI: InChI=1S/C14H23N5O3S/c1-4-19(10(2)20)11-5-6-18(7-11)8-12(21)15-14-17-16-13(23-14)9-22-3/h11H,4-9H2,1-3H3,(H,15,17,21)
• InChIKey: KODAWIQASNJDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-({[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-ethyl-N-[1-({[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)pyrrolidin-3-yl]acetamide
• 别名: 2-{3-[acetyl(ethyl)amino]pyrrolidin-1-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.188858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2670466
• LogD (pH = 7.4): -0.9455755
• Log P: -0.93875736
• 摩尔折射率: 89.6541 cm^3
• 极化性: 33.373604 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.71
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7