cyclopentyl 4-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 711243
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: s1c(nnc1CCNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H21N5O3S/c18-16-22-21-14(26-16)9-10-19-17(24)20-12-7-5-11(6-8-12)15(23)25-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H2,18,22)(H2,19,20,24)
• InChIKey: JBGYNBAERHDGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.773038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.124284
• LogD (pH = 7.4): 2.1242862
• Log P: 2.124288
• 摩尔折射率: 101.0768 cm^3
• 极化性: 36.977257 Å^3
• 极化表面积: 119.23 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: 5
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 7