6,7-dimethoxy-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine

• ChemBase编号: 609814
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(c2c(nc1NCC1Cc3c(OCC1)cccc3)cc(c(c2)OC)OC)N
• Canonical SMILES: COc1cc2nc(NCC3CCOc4c(C3)cccc4)nc(c2cc1OC)N
• InChI: InChI=1S/C21H24N4O3/c1-26-18-10-15-16(11-19(18)27-2)24-21(25-20(15)22)23-12-13-7-8-28-17-6-4-3-5-14(17)9-13/h3-6,10-11,13H,7-9,12H2,1-2H3,(H3,22,23,24,25)
• InChIKey: LRONQMGKWNRRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine
• IUPAC传统名: 6,7-dimethoxy-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine
• 别名: 6,7-dimethoxy-N~2~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.690422
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6092488
• LogD (pH = 7.4): 2.8941455
• Log P: 3.2182875
• 摩尔折射率: 110.0524 cm^3
• 极化性: 42.02234 Å^3
• 极化表面积: 91.52 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 5