4-[2-ethyl-7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

• ChemBase编号: 442060
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)CC)CCN(Cc1cocc1)CC2)N1CCCOCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCOCCC1)Cc1ccoc1
• InChI: InChI=1S/C20H28N4O2/c1-2-19-21-18-5-9-23(14-16-6-12-26-15-16)8-4-17(18)20(22-19)24-7-3-11-25-13-10-24/h6,12,15H,2-5,7-11,13-14H2,1H3
• InChIKey: JAXUMCRBEWFIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-ethyl-7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[2-ethyl-7-(furan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• 别名: 2-ethyl-7-(3-furylmethyl)-4-(1,4-oxazepan-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4102954
• LogD (pH = 7.4): 2.2308915
• Log P: 3.0325043
• 摩尔折射率: 103.8111 cm^3
• 极化性: 38.75925 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.34
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4