N-methyl-N-[2-(methylsulfanyl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 509297
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCSC)C
• Canonical SMILES: CSCCN(c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C16H19N3OS/c1-19(7-8-21-2)16-13-9-12-5-3-4-6-15(12)20-10-14(13)17-11-18-16/h3-6,11H,7-10H2,1-2H3
• InChIKey: HGDKHWBUGPTRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylsulfanyl)ethyl]-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-methyl-N-[2-(methylsulfanyl)ethyl]-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-methyl-N-[2-(methylthio)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.304734
• LogD (pH = 7.4): 3.311343
• Log P: 3.3114278
• 摩尔折射率: 88.8231 cm^3
• 极化性: 33.241184 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.93
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4