N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 437368
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1cc2c(OCC2)cc1)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H23N3O3/c24-20(16-3-4-19-15(12-16)5-9-26-19)22-14-18(17-2-1-6-21-13-17)23-7-10-25-11-8-23/h1-4,6,12-13,18H,5,7-11,14H2,(H,22,24)
• InChIKey: YYPBWBDFHMFMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.078001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99553865
• LogD (pH = 7.4): 1.2910594
• Log P: 1.2964913
• 摩尔折射率: 99.0254 cm^3
• 极化性: 37.94628 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.93
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5