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

• ChemBase编号: 750123
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n1nc(c(s1)CNC(=O)c1cc(NCC(=O)OCC)ccc1)C
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C15H18N4O3S/c1-3-22-14(20)9-16-12-6-4-5-11(7-12)15(21)17-8-13-10(2)18-19-23-13/h4-7,16H,3,8-9H2,1-2H3,(H,17,21)
• InChIKey: KMDKVLDUOOWYGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0780216
• LogD (pH = 7.4): 1.0780456
• Log P: 1.078046
• 摩尔折射率: 89.1154 cm^3
• 极化性: 32.64864 Å^3
• 极化表面积: 93.21 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: 2
• Log P: 1.09
• LOG S: -2.57
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8