2-{[3-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 755371
• 分子式: C14H16N4O3S2
• 平均质量: 352.43184
• 单一同位素质量: 352.06638239
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C14H16N4O3S2/c1-9-17-18-14(23-9)22-6-5-15-13(21)10-3-2-4-11(7-10)16-8-12(19)20/h2-4,7,16H,5-6,8H2,1H3,(H,15,21)(H,19,20)
• InChIKey: PRVCGVAYVUSKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.325503
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9620133
• LogD (pH = 7.4): -2.4878767
• Log P: 0.01774949
• 摩尔折射率: 92.6078 cm^3
• 极化性: 33.653976 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -2.21
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 8