4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 752316
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-21(14-9-24-10-15(14)22)8-12-4-6-13(7-5-12)16(23)18-17-20-19-11(2)25-17/h4-7,14-15,22H,3,8-10H2,1-2H3,(H,18,20,23)/t14-,15-/m0/s1
• InChIKey: FYCDZDHLVZTHNL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.700823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3425463
• LogD (pH = 7.4): 0.4246444
• Log P: 1.1566279
• 摩尔折射率: 98.8352 cm^3
• 极化性: 36.673805 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6