N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1H-indole-5-carboxamide

• ChemBase编号: 765737
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(c(CNC(=O)c2cc3c([nH]cc3)cc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H19N3O3/c1-27-19-6-2-3-7-20(19)28-22-17(5-4-11-24-22)14-25-21(26)16-8-9-18-15(13-16)10-12-23-18/h2-13,23H,14H2,1H3,(H,25,26)
• InChIKey: DLVHFMBPPYHIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1H-indole-5-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1H-indole-5-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.783719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5901415
• LogD (pH = 7.4): 3.5901976
• Log P: 3.5901983
• 摩尔折射率: 106.5928 cm^3
• 极化性: 41.753365 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -5.54
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5