4-(3-hydroxy-3-methylbutyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

• ChemBase编号: 784802
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C21H28N2O2S/c1-14(20-23-17-6-4-5-7-18(17)26-20)22-19(24)16-10-8-15(9-11-16)12-13-21(2,3)25/h8-11,14,25H,4-7,12-13H2,1-3H3,(H,22,24)
• InChIKey: LZPWFUYUBHJTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.855283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.194045
• LogD (pH = 7.4): 4.1943955
• Log P: 4.1944003
• 摩尔折射率: 105.9004 cm^3
• 极化性: 40.436028 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.57
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6