N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 848721
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H22N2O2/c1-21-17-6-5-16(23-2)9-14(17)10-18(21)19(22)20-11-15-8-12-3-4-13(15)7-12/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,20,22)/t12-,13+,15+/m1/s1
• InChIKey: JRILFCKKPOCUMC-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.987056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5504353
• LogD (pH = 7.4): 2.5504353
• Log P: 2.5504353
• 摩尔折射率: 91.9126 cm^3
• 极化性: 35.69212 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.85
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4