3-(2-methoxyphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine

• ChemBase编号: 423796
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22N4O2/c1-23-16-4-2-3-5-17(16)24-13-10-22(11-13)18-14-6-8-19-9-7-15(14)20-12-21-18/h2-5,12-13,19H,6-11H2,1H3
• InChIKey: CRASFQHVBHURHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-(2-methoxyphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-[3-(2-methoxyphenoxy)azetidin-1-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: 1
• LogD (pH = 5.5): -1.1367263
• LogD (pH = 7.4): -0.033582915
• Log P: 2.0435793
• 摩尔折射率: 92.9158 cm^3
• 极化性: 35.269737 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 0.7
• LOG S: -1.17
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4