N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 528240
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12c(n(c(c1CC(=O)NCc1nc(sc1)N)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C)NCc1csc(n1)N
• InChI: InChI=1S/C20H28N4O2S/c1-11(2)24-12(3)14(18-15(24)7-20(4,5)8-16(18)25)6-17(26)22-9-13-10-27-19(21)23-13/h10-11H,6-9H2,1-5H3,(H2,21,23)(H,22,26)
• InChIKey: TUQWGMUVYQUFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.2829254
• Log P: 2.2833326
• 摩尔折射率: 108.8535 cm^3
• 极化性: 40.87055 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.077484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2521825

Provided by Chembridge

• Log P: 2.37
• LOG S: -4.94
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2