N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 612143
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(Cc1cnccc1)CCc1c[nH]c2c1cccc2)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-22(18-8-12-27-13-9-18)25(16-17-4-3-10-23-14-17)11-7-19-15-24-21-6-2-1-5-20(19)21/h1-6,10,14-15,18,24H,7-9,11-13,16H2
• InChIKey: OYLHNDUVSDBYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.15535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.384492
• LogD (pH = 7.4): 2.455757
• Log P: 2.4567666
• 摩尔折射率: 105.9198 cm^3
• 极化性: 41.98544 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.85
• LOG S: -2.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6