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

• ChemBase编号: 335890
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c12c(n(c(c1CC(=O)NCCN1C(=O)OCCC1)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)NCCN1CCCOC1=O
• InChI: InChI=1S/C22H33N3O4/c1-14(2)25-15(3)16(20-17(25)12-22(4,5)13-18(20)26)11-19(27)23-7-9-24-8-6-10-29-21(24)28/h14H,6-13H2,1-5H3,(H,23,27)
• InChIKey: WBRHMUWOGMKIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-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: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.622746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7165356
• LogD (pH = 7.4): 1.7165356
• Log P: 1.7165356
• 摩尔折射率: 112.1913 cm^3
• 极化性: 42.75741 Å^3
• 极化表面积: 80.64 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.75
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5