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

• ChemBase编号: 703632
• 分子式: C23H20ClN3O3
• 平均质量: 421.8762
• 单一同位素质量: 421.1193192
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(ncc1)cccc2)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H20ClN3O3/c1-14-20(12-27(2)11-15-7-8-25-19-6-4-3-5-16(15)19)26-23(30-14)17-9-21-22(10-18(17)24)29-13-28-21/h3-10H,11-13H2,1-2H3
• InChIKey: GXWVEIIZKBHVPN-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}(methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2000842
• LogD (pH = 7.4): 3.8698876
• Log P: 4.2717433
• 摩尔折射率: 124.1448 cm^3
• 极化性: 45.944683 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.31
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5