N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 437444
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-24-19-9-8-18(27-2)14-17(19)15-21(24)22(26)23-11-5-12-25-13-10-16-6-3-4-7-20(16)25/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,23,26)
• InChIKey: OEGOLFVUCASLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.990511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0842505
• LogD (pH = 7.4): 3.141167
• Log P: 3.141943
• 摩尔折射率: 109.0496 cm^3
• 极化性: 41.798225 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.42
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6