2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 640507
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(c(nc2c1CCCC2)N)C#N)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C19H19N3O3/c1-23-15-9-17-16(24-6-7-25-17)8-12(15)18-11-4-2-3-5-14(11)22-19(21)13(18)10-20/h8-9H,2-7H2,1H3,(H2,21,22)
• InChIKey: MHWBQKPQDDPMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6916335
• LogD (pH = 7.4): 2.7058733
• Log P: 2.706058
• 摩尔折射率: 94.2518 cm^3
• 极化性: 36.657932 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.94
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 2