5-methoxy-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 430931
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C22H24N2O3/c1-24-20-10-8-17(27-3)12-15(20)13-21(24)22(25)23-19-6-4-5-14-11-16(26-2)7-9-18(14)19/h7-13,19H,4-6H2,1-3H3,(H,23,25)
• InChIKey: NKPXSDSGRGUWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylindole-2-carboxamide
• 别名: 5-methoxy-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.083124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6879249
• LogD (pH = 7.4): 3.6879249
• Log P: 3.6879249
• 摩尔折射率: 105.6146 cm^3
• 极化性: 41.32212 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4