methyl 3-({[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]carbamoyl}amino)-4-methylbenzoate

• ChemBase编号: 594493
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(sc(nn1)N)C(NC(=O)Nc1cc(C(=O)OC)ccc1C)(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NC(c1nnc(s1)N)(C)C)C
• InChI: InChI=1S/C15H19N5O3S/c1-8-5-6-9(11(21)23-4)7-10(8)17-14(22)18-15(2,3)12-19-20-13(16)24-12/h5-7H,1-4H3,(H2,16,20)(H2,17,18,22)
• InChIKey: BSSBVIUUDSKARI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.186592
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0475228
• LogD (pH = 7.4): 2.0475242
• Log P: 2.047525
• 摩尔折射率: 94.2126 cm^3
• 极化性: 33.961662 Å^3
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 5