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

• ChemBase编号: 527518
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22N4O/c1-13-4-2-3-5-17(13)23-14-10-22(11-14)18-15-6-8-19-9-7-16(15)20-12-21-18/h2-5,12,14,19H,6-11H2,1H3
• InChIKey: ATXAOMRJSNMPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-(2-methylphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-[3-(2-methylphenoxy)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): -0.4656336
• LogD (pH = 7.4): 0.63750976
• Log P: 2.7146719
• 摩尔折射率: 91.4938 cm^3
• 极化性: 34.513012 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.6
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3