N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 443479
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(onc1CNC1Cc2c(ccc(c2)OC)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4/c1-25-17-6-3-13-2-5-16(8-15(13)9-17)22-11-20-23-21(28-24-20)14-4-7-18-19(10-14)27-12-26-18/h3-4,6-7,9-10,16,22H,2,5,8,11-12H2,1H3
• InChIKey: JAMXAFJCPUALJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6887224
• LogD (pH = 7.4): 3.381203
• Log P: 3.843379
• 摩尔折射率: 113.7129 cm^3
• 极化性: 40.145725 Å^3
• 极化表面积: 78.64 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: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.59
• 极化表面积: 78.64 Å^2
• 可自由旋转的化学键: 5