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

• ChemBase编号: 428956
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(noc2CCN(C(=O)C2(CC2)N)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C1(N)CC1)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c23-22(11-12-22)21(26)25-13-10-19-18(14-25)20(24-27-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9H,10-14,23H2
• InChIKey: HAEZEHCQVMBULG-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]cyclopropan-1-amine
• IUPAC传统名: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropan-1-amine
• 别名: 1-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10692081
• LogD (pH = 7.4): 1.7670709
• Log P: 2.6871533
• 摩尔折射率: 104.1225 cm^3
• 极化性: 42.426666 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: 1.89
• LOG S: -3.44
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3