N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-cyclopentaneamido-4-methylbenzamide

• ChemBase编号: 723815
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: s1c(nnc1CCNC(=O)c1cc(NC(=O)C2CCCC2)c(cc1)C)N
• Canonical SMILES: O=C(C1CCCC1)Nc1cc(ccc1C)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C18H23N5O2S/c1-11-6-7-13(10-14(11)21-17(25)12-4-2-3-5-12)16(24)20-9-8-15-22-23-18(19)26-15/h6-7,10,12H,2-5,8-9H2,1H3,(H2,19,23)(H,20,24)(H,21,25)
• InChIKey: LPXULPUSDNXCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-cyclopentaneamido-4-methylbenzamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-cyclopentaneamido-4-methylbenzamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[(cyclopentylcarbonyl)amino]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.622197
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1326458
• LogD (pH = 7.4): 2.1326497
• Log P: 2.13265
• 摩尔折射率: 104.6824 cm^3
• 极化性: 37.821987 Å^3
• 极化表面积: 110.0 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: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.64
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6