N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 416669
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(sc(nn1)N)C1(NC(=O)c2ccc(cc2)CCC(O)(C)C)CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1(CCCCC1)c1nnc(s1)N
• InChI: InChI=1S/C20H28N4O2S/c1-19(2,26)13-10-14-6-8-15(9-7-14)16(25)22-20(11-4-3-5-12-20)17-23-24-18(21)27-17/h6-9,26H,3-5,10-13H2,1-2H3,(H2,21,24)(H,22,25)
• InChIKey: PNGASTUPGGDRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.045066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1660192
• LogD (pH = 7.4): 3.1660213
• Log P: 3.1660213
• 摩尔折射率: 109.7605 cm^3
• 极化性: 40.89308 Å^3
• 极化表面积: 101.13 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: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.18
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6