4-[2-ethyl-7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 374113
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)c1nocc1)CC2)N1CCOCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCOCC1)C(=O)c1nocc1
• InChI: InChI=1S/C18H23N5O3/c1-2-16-19-14-4-7-23(18(24)15-5-10-26-21-15)6-3-13(14)17(20-16)22-8-11-25-12-9-22/h5,10H,2-4,6-9,11-12H2,1H3
• InChIKey: RJHWEXKIWHUQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-ethyl-7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[2-ethyl-7-(1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 2-ethyl-7-(isoxazol-3-ylcarbonyl)-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7027096
• LogD (pH = 7.4): 1.9425526
• Log P: 1.9466661
• 摩尔折射率: 97.8314 cm^3
• 极化性: 35.74387 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.17
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3