N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 547732
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(N(CC3CN(CCC3)CCOC)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: COCCN1CCCC(C1)CN(c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C22H30N4O2/c1-25(13-17-6-5-9-26(14-17)10-11-27-2)22-19-12-18-7-3-4-8-21(18)28-15-20(19)23-16-24-22/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3
• InChIKey: MPDUBDSCJWBPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10893041
• LogD (pH = 7.4): 1.5619539
• Log P: 3.001047
• 摩尔折射率: 112.911 cm^3
• 极化性: 42.72106 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.41
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6