5-methoxy-1-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-indole-2-carboxamide

• ChemBase编号: 482396
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C19H24N2O3/c1-21-16-6-5-15(23-2)9-13(16)10-17(21)18(22)20-14-11-19(24-12-14)7-3-4-8-19/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3,(H,20,22)
• InChIKey: KERKSFCSZFIKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-1-oxaspiro[4.4]non-3-yl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.043028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.312027
• LogD (pH = 7.4): 2.312027
• Log P: 2.312027
• 摩尔折射率: 92.2699 cm^3
• 极化性: 36.612514 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3