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

• ChemBase编号: 716118
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1[C@H](C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)Cc2c1cccc2
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@@H]1Cc2c(N1)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-27-19-10-4-5-11-20(19)28-22-16(8-6-12-23-22)14-24-21(26)18-13-15-7-2-3-9-17(15)25-18/h2-12,18,25H,13-14H2,1H3,(H,24,26)/t18-/m0/s1
• InChIKey: LCIXMQANYVSROZ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.853283 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.708014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0363595
• LogD (pH = 7.4): 3.0364583
• Log P: 3.0364597
• 摩尔折射率: 107.5834 cm^3

Provided by Chembridge

• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.4