4-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 780480
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c12c(N3CC=C(CC3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CC1=CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H19N3O/c1-13-6-8-21(9-7-13)18-15-10-14-4-2-3-5-17(14)22-11-16(15)19-12-20-18/h2-6,12H,7-11H2,1H3
• InChIKey: KLVOVFAPMVCFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,2,3,6-tetrahydropyridin-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-(4-methyl-3,6-dihydro-2H-pyridin-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-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4008822
• LogD (pH = 7.4): 3.4066973
• Log P: 3.406772
• 摩尔折射率: 89.0838 cm^3
• 极化性: 32.89653 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.15
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1