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

• ChemBase编号: 693191
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H21FN4O/c19-16-4-2-1-3-13(16)11-24-14-9-23(10-14)18-15-5-7-20-8-6-17(15)21-12-22-18/h1-4,12,14,20H,5-11H2
• InChIKey: XEJNQYLDQPAINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methoxy]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-[(2-fluorophenyl)methoxy]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-{3-[(2-fluorobenzyl)oxy]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8029124
• LogD (pH = 7.4): 0.30022976
• Log P: 2.3774004
• 摩尔折射率: 91.7729 cm^3
• 极化性: 34.269016 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.48
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4