1-[2-(furan-2-yl)-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 589027
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(c2c(nc1c1occc1)CCN(C(=O)C)CC2)N1CCCOCC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N1CCCOCC1)c1ccco1
• InChI: InChI=1S/C19H24N4O3/c1-14(24)22-8-5-15-16(6-9-22)20-18(17-4-2-12-26-17)21-19(15)23-7-3-11-25-13-10-23/h2,4,12H,3,5-11,13H2,1H3
• InChIKey: VBNKCLFYFXPKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)-4-(1,4-oxazepan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(2-furyl)-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): 1.688903
• LogD (pH = 7.4): 1.6897271
• Log P: 1.6897376
• 摩尔折射率: 109.507 cm^3
• 极化性: 37.543808 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.19
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2