6-methoxy-3-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 456450
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C22H25N3O4/c1-15-18-4-3-17(27-2)13-20(18)29-21(15)22(26)24-14-19(16-5-7-23-8-6-16)25-9-11-28-12-10-25/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,26)
• InChIKey: BGVKKWSBZIRXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.089824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6312572
• LogD (pH = 7.4): 1.8456109
• Log P: 1.8491486
• 摩尔折射率: 109.4756 cm^3
• 极化性: 43.05637 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.77
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6