N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase编号: 681828
• 分子式: C11H17N5O2S
• 平均质量: 283.34998
• 单一同位素质量: 283.11029581
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Nc1nnc(s1)C
• InChI: InChI=1S/C11H17N5O2S/c1-8-13-14-10(19-8)12-11(17)16-6-9(7-16)15-2-4-18-5-3-15/h9H,2-7H2,1H3,(H,12,14,17)
• InChIKey: CUXSTMAIFRBMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylazetidine-1-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.63
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.07

JChem

• 摩尔折射率: 73.4311 cm^3
• 极化性: 26.9769 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.3012705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6474787
• LogD (pH = 7.4): -0.40908903
• Log P: -0.4044902