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

• ChemBase编号: 391208
• 分子式: C27H29NO4S
• 平均质量: 463.58846
• 单一同位素质量: 463.18172941
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)C3CC(OCC3)(C)C)cc2)cc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C27H29NO4S/c1-16(29)24-8-9-25(33-24)18-4-6-21-17(12-18)5-7-23-22(21)13-20(32-23)15-28-26(30)19-10-11-31-27(2,3)14-19/h4-9,12,19-20H,10-11,13-15H2,1-3H3,(H,28,30)
• InChIKey: UQZXZUZDMVGNFF-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}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.907484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1591873
• LogD (pH = 7.4): 4.1591873
• Log P: 4.1591873
• 摩尔折射率: 129.3655 cm^3
• 极化性: 52.57002 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -7.21
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5