[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 458528
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(o1)CN(Cc1cc2c(OC(C2)(C)C)cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H23N3O2/c1-21(2)12-17-10-15(4-5-20(17)25-21)13-24(3)14-18-11-19(23-26-18)16-6-8-22-9-7-16/h4-11H,12-14H2,1-3H3
• InChIKey: QKRAAYYSYMVSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.032938
• LogD (pH = 7.4): 2.7693186
• Log P: 3.3184345
• 摩尔折射率: 101.9699 cm^3
• 极化性: 40.25939 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.2
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5