N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 543110
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)CCn3nc(cc3)C)cc2)cc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C26H25N3O3S/c1-16-9-11-29(28-16)12-10-26(31)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)30/h3-9,11,13,20H,10,12,14-15H2,1-2H3,(H,27,31)
• InChIKey: XJRHUWCPFPWSHB-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}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.863965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.510773
• LogD (pH = 7.4): 3.5118341
• Log P: 3.5118477
• 摩尔折射率: 139.251 cm^3
• 极化性: 51.559685 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -7.38
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7