2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

• ChemBase编号: 830000
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: COc1cc(CN2CCCN(CC2)c2nc(C)c3c(n2)cc(c(c3)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H30N4O3/c1-16-10-20-18(3)26-25(27-21(20)11-17(16)2)29-7-5-6-28(8-9-29)14-19-12-22(30-4)24-23(13-19)31-15-32-24/h10-13H,5-9,14-15H2,1-4H3
• InChIKey: VQPIKFZZTUHGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• 别名: 2-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2386932
• LogD (pH = 7.4): 3.9731216
• Log P: 4.46722
• 摩尔折射率: 125.6072 cm^3
• 极化性: 48.896732 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.68
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 3