N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 694435
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-15-17-6-2-3-7-18(17)27-19(15)14-23-21(25)20(16-5-4-8-22-13-16)24-9-11-26-12-10-24/h2-8,13,20H,9-12,14H2,1H3,(H,23,25)
• InChIKey: KSZVVEQHIKXWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8444219
• LogD (pH = 7.4): 1.9013879
• Log P: 1.9021618
• 摩尔折射率: 102.4395 cm^3
• 极化性: 40.746098 Å^3
• 极化表面积: 67.6 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: 1.7
• LOG S: -2.02
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5