3,5-dimethyl-N-[3-(pyridin-3-yloxy)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 703173
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c1-13-6-7-17-16(11-13)14(2)18(22-17)19(23)21-9-4-10-24-15-5-3-8-20-12-15/h3,5-8,11-12,22H,4,9-10H2,1-2H3,(H,21,23)
• InChIKey: SYNMRLBLSNNEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[3-(pyridin-3-yloxy)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[3-(pyridin-3-yloxy)propyl]-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-[3-(pyridin-3-yloxy)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.787713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.509647
• LogD (pH = 7.4): 2.5785325
• Log P: 2.579505
• 摩尔折射率: 94.3402 cm^3
• 极化性: 36.804127 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.54
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6