N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

• ChemBase编号: 349736
• 分子式: C13H17F3N4O2S
• 平均质量: 350.3598896
• 单一同位素质量: 350.10243146
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N4O2S/c14-13(15,16)9-7-20(5-6-22-9)4-3-10(21)17-12-19-18-11(23-12)8-1-2-8/h8-9H,1-7H2,(H,17,19,21)
• InChIKey: YXQHHWJFZDVNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• IUPAC传统名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• 别名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.429692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1847118
• LogD (pH = 7.4): 1.4918578
• Log P: 1.4979873
• 摩尔折射率: 79.8886 cm^3
• 极化性: 29.001535 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6