1-phenyl-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 367578
• 分子式: C27H23N3O2
• 平均质量: 421.49042
• 单一同位素质量: 421.17902699
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(c3c(cc(c4ncccn4)cc3)cc2)C1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1
• InChI: InChI=1S/C27H23N3O2/c31-26(27(11-12-27)20-5-2-1-3-6-20)30-17-21-16-23-22-9-7-19(25-28-13-4-14-29-25)15-18(22)8-10-24(23)32-21/h1-10,13-15,21H,11-12,16-17H2,(H,30,31)
• InChIKey: QZJQLBGRBWQJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-phenyl-N-{[7-(2-pyrimidinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.385333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8359876
• LogD (pH = 7.4): 4.836061
• Log P: 4.836062
• 摩尔折射率: 133.4154 cm^3
• 极化性: 49.2824 Å^3
• 极化表面积: 64.11 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: 4.06
• LOG S: -6.84
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5