2-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 846396
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H21N3OS/c23-18(11-13-12-21-15-6-2-1-5-14(13)15)20-10-9-19-22-16-7-3-4-8-17(16)24-19/h1-2,5-6,12,21H,3-4,7-11H2,(H,20,23)
• InChIKey: DEHRTHUTQZJXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472859
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2777436
• LogD (pH = 7.4): 3.2785342
• Log P: 3.2785442
• 摩尔折射率: 96.0149 cm^3
• 极化性: 37.94298 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.52
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5