2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 841208
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1oc(cc1)C)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O4/c1-14-8-9-16(28-14)12-23-21(26)11-18-15(2)24(13-17-5-4-10-27-17)19-6-3-7-20(25)22(18)19/h8-9,17H,3-7,10-13H2,1-2H3,(H,23,26)
• InChIKey: ROZJZPXVTARCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-[2-methyl-4-oxo-1-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.69705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0056918
• LogD (pH = 7.4): 2.0056915
• Log P: 2.0056918
• 摩尔折射率: 107.5978 cm^3
• 极化性: 40.556305 Å^3
• 极化表面积: 73.47 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: 1
• Log P: 1.75
• LOG S: -3.5
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6