2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline

• ChemBase编号: 357497
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H30N4O3/c1-3-30-20-6-7-22-21(16-20)18(2)26-25(27-22)29-10-4-9-28(11-12-29)17-19-5-8-23-24(15-19)32-14-13-31-23/h5-8,15-16H,3-4,9-14,17H2,1-2H3
• InChIKey: BUHLWRWSNBZEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1987679
• LogD (pH = 7.4): 2.9688308
• Log P: 3.6870842
• 摩尔折射率: 125.4639 cm^3
• 极化性: 49.05582 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.5
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 3