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

• ChemBase编号: 662732
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C(N(C)C)C)cc1)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccccc1)C)C
• InChI: InChI=1S/C23H27N3O/c1-17(25(2)3)19-11-9-18(10-12-19)15-26-14-13-22-21(16-26)23(24-27-22)20-7-5-4-6-8-20/h4-12,17H,13-16H2,1-3H3
• InChIKey: RWTTWVLZCJEPJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5111912
• LogD (pH = 7.4): 1.717662
• Log P: 4.125897
• 摩尔折射率: 111.6785 cm^3
• 极化性: 43.908257 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: 3.07
• LOG S: -3.45
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5