1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine

• ChemBase编号: 494306
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)C1(N)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c24-23(12-4-13-23)22(27)26-14-11-20-19(15-26)21(25-28-20)18-9-7-17(8-10-18)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15,24H2
• InChIKey: LJFUGDOUGKTXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• IUPAC传统名: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• 别名: 1-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]cyclobutanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41299438
• LogD (pH = 7.4): 1.998103
• Log P: 3.131722
• 摩尔折射率: 108.7235 cm^3
• 极化性: 44.273224 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.02
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3