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

• ChemBase编号: 765469
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN([C@H]2[C@H](O)CCCC2)CC)ccc1
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-23(16-9-4-5-10-17(16)24)12-14-7-6-8-15(11-14)18(25)20-19-22-21-13(2)26-19/h6-8,11,16-17,24H,3-5,9-10,12H2,1-2H3,(H,20,22,25)/t16-,17-/m1/s1
• InChIKey: SPZHKPIHPBJIGZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.694849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57224596
• LogD (pH = 7.4): 0.9780316
• Log P: 2.5353062
• 摩尔折射率: 106.5037 cm^3
• 极化性: 39.62363 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6