{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 435063
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: c1(nc(c(o1)C)CN(Cc1ncccc1)CC1OCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN(Cc1ccccn1)CC1CCCO1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-15-20(26-23(31-15)18-9-21-22(10-19(18)24)30-14-29-21)13-27(12-17-6-4-8-28-17)11-16-5-2-3-7-25-16/h2-3,5,7,9-10,17H,4,6,8,11-14H2,1H3
• InChIKey: CTRJXDZKYHBNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8585553
• LogD (pH = 7.4): 3.3832538
• Log P: 3.3964772
• 摩尔折射率: 125.7991 cm^3
• 极化性: 45.788326 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.57
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7