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

• ChemBase编号: 506148
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: c1(nc(c(o1)C)CN(C1c2c(CCC1)cccc2)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClN2O3/c1-14-19(12-26(2)20-9-5-7-15-6-3-4-8-16(15)20)25-23(29-14)17-10-21-22(11-18(17)24)28-13-27-21/h3-4,6,8,10-11,20H,5,7,9,12-13H2,1-2H3
• InChIKey: RRBPSLGWXNWHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6682217
• LogD (pH = 7.4): 4.428303
• Log P: 5.1028814
• 摩尔折射率: 122.4053 cm^3
• 极化性: 44.0513 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.02
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4