4-[3-(2-methoxyphenoxy)azetidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 865159
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(c2c3Cc4c(OCc3ncn2)cccc4)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H21N3O3/c1-26-20-8-4-5-9-21(20)28-16-11-25(12-16)22-17-10-15-6-2-3-7-19(15)27-13-18(17)23-14-24-22/h2-9,14,16H,10-13H2,1H3
• InChIKey: NIYOOJCKVIWTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.887939
• LogD (pH = 7.4): 3.8936064
• Log P: 3.8936794
• 摩尔折射率: 106.4138 cm^3
• 极化性: 40.402596 Å^3
• 极化表面积: 56.71 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: 0
• Log P: 2.78
• LOG S: -5.42
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4