dimethyl[(2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]amine

• ChemBase编号: 766945
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc2CCN(C(=O)c2c(CN(C)C)cccc2)C1)c1ccccc1
• Canonical SMILES: CN(Cc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-24(2)14-17-10-6-7-11-18(17)22(26)25-13-12-20-19(15-25)21(23-27-20)16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3
• InChIKey: FXNMBBNBZJDPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-{2-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32302472
• LogD (pH = 7.4): 2.0930045
• Log P: 3.0659175
• 摩尔折射率: 107.5888 cm^3
• 极化性: 41.545364 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.16
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4