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

• ChemBase编号: 540677
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N1CCCOCC1
• Canonical SMILES: C1OCCN(CC1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H22N4O2/c1-3-15(23-11-1)16-19-14-5-7-18-6-4-13(14)17(20-16)21-8-2-10-22-12-9-21/h1,3,11,18H,2,4-10,12H2
• InChIKey: HYUMJFIWZJVINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• 别名: 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: 1
• LogD (pH = 5.5): -1.308358
• LogD (pH = 7.4): -0.10742929
• Log P: 1.9687048
• 摩尔折射率: 99.9411 cm^3
• 极化性: 34.008575 Å^3
• 极化表面积: 63.42 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: 1
• Log P: 0.15
• LOG S: -0.61
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 2