N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2-(morpholin-4-yl)propanamide

• ChemBase编号: 601967
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)C(N3CCOCC3)C)cc2)cc1
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C26H28N2O4S/c1-16(28-9-11-31-12-10-28)26(30)27-15-20-14-22-21-5-3-19(13-18(21)4-6-23(22)32-20)25-8-7-24(33-25)17(2)29/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,27,30)
• InChIKey: YATIEAGUBYSTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2-(morpholin-4-yl)propanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-2-(4-morpholinyl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.71
• 极化表面积: 67.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.831074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9086394
• LogD (pH = 7.4): 3.2753801
• Log P: 3.2827923
• 摩尔折射率: 128.5552 cm^3
• 极化性: 52.25061 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6