1-methyl-2-{2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine

• ChemBase编号: 698097
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c12c(noc1CCN(C2)CCC1N(CCC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1CCCC1CCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-27-15-5-8-22(27)13-16-28-17-14-24-23(18-28)25(26-29-24)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3
• InChIKey: LPECZXYVYYKVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine
• IUPAC传统名: 1-methyl-2-{2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine
• 别名: 3-biphenyl-4-yl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8451165
• LogD (pH = 7.4): 1.6709459
• Log P: 4.234846
• 摩尔折射率: 119.3363 cm^3
• 极化性: 48.285366 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 3.99
• LOG S: -4.42
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5