N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}acetamide

• ChemBase编号: 487943
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(sc(nn1)COC)NC(=O)CN1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C16H23N5O3S/c1-10(2)13-7-11(20-24-13)12-5-4-6-21(12)8-14(22)17-16-19-18-15(25-16)9-23-3/h7,10,12H,4-6,8-9H2,1-3H3,(H,17,19,22)
• InChIKey: MRYSDILTUQJMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}acetamide
• IUPAC传统名: 2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.188685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3021394
• LogD (pH = 7.4): 1.3841585
• Log P: 1.3859947
• 摩尔折射率: 97.0126 cm^3
• 极化性: 35.81245 Å^3
• 极化表面积: 93.38 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: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7