4-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 368522
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(nc(nc2c1CCCC2)N(C)C)c1c2OCCc2ccc1
• Canonical SMILES: CN(c1nc2CCCCc2c(n1)c1cccc2c1OCC2)C
• InChI: InChI=1S/C18H21N3O/c1-21(2)18-19-15-9-4-3-7-13(15)16(20-18)14-8-5-6-12-10-11-22-17(12)14/h5-6,8H,3-4,7,9-11H2,1-2H3
• InChIKey: FVXMOHKHDYGJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0722923
• LogD (pH = 7.4): 4.0779557
• Log P: 4.078028
• 摩尔折射率: 88.6923 cm^3
• 极化性: 34.36422 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.05
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2