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

• ChemBase编号: 837820
• 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)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-22(21-9-3-4-13-27-21)25(16-17-6-5-11-23-14-17)12-10-18-15-24-20-8-2-1-7-19(18)20/h1-2,5-8,11,14-15,21,24H,3-4,9-10,12-13,16H2
• InChIKey: SIUBIBDRMSVGSS-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-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)oxane-2-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.155285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8516886
• LogD (pH = 7.4): 2.9229522
• Log P: 2.9239616
• 摩尔折射率: 105.5098 cm^3
• 极化性: 41.985435 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: 1.98
• LOG S: -2.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6