N-(carbamoylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 768607
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=O)N)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC(=O)N)C
• InChI: InChI=1S/C19H29N3O3/c1-11(2)10-22-12(3)13(6-17(25)21-9-16(20)24)18-14(22)7-19(4,5)8-15(18)23/h11H,6-10H2,1-5H3,(H2,20,24)(H,21,25)
• InChIKey: ZFBJIAISEDVGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N~2~-[(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.103064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1052316
• LogD (pH = 7.4): 1.1052309
• Log P: 1.1052316
• 摩尔折射率: 97.8646 cm^3
• 极化性: 37.255535 Å^3
• 极化表面积: 94.19 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: 2
• Log P: 1.98
• LOG S: -2.82
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5