2-(morpholin-4-yl)-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide

• ChemBase编号: 323978
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c12c(OC(C2)CNC(=O)C(N2CCOCC2)C)ccc2c1ccc(c1ncccn1)c2
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1
• InChI: InChI=1S/C24H26N4O3/c1-16(28-9-11-30-12-10-28)24(29)27-15-19-14-21-20-5-3-18(23-25-7-2-8-26-23)13-17(20)4-6-22(21)31-19/h2-8,13,16,19H,9-12,14-15H2,1H3,(H,27,29)
• InChIKey: XZQPNTRONWKPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• 别名: 2-(4-morpholinyl)-N-{[7-(2-pyrimidinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.2572975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1217926
• LogD (pH = 7.4): 2.4886572
• Log P: 2.496071
• 摩尔折射率: 128.4176 cm^3
• 极化性: 47.385715 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.51
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5