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

• ChemBase编号: 850273
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c12c(n(c(c1CC(=O)NCc1cocc1)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)NCc1cocc1
• InChI: InChI=1S/C21H28N2O3/c1-13(2)23-14(3)16(8-19(25)22-11-15-6-7-26-12-15)20-17(23)9-21(4,5)10-18(20)24/h6-7,12-13H,8-11H2,1-5H3,(H,22,25)
• InChIKey: OXJLNVWDGCPWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(3-furylmethyl)-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

• Acid pKa: 15.204827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8279893
• LogD (pH = 7.4): 2.8279893
• Log P: 2.8279893
• 摩尔折射率: 102.507 cm^3
• 极化性: 38.806473 Å^3
• 极化表面积: 64.24 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.6
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5