N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 852722
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-23-18-8-7-16(25-2)11-15(18)12-19(23)21(24)22-13-20-17-6-4-3-5-14(17)9-10-26-20/h3-8,11-12,20H,9-10,13H2,1-2H3,(H,22,24)
• InChIKey: LUNAWTGRCVYBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.950602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9094832
• LogD (pH = 7.4): 2.9094832
• Log P: 2.9094832
• 摩尔折射率: 100.9929 cm^3
• 极化性: 39.491726 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: 2.62
• LOG S: -3.99
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4