N-[2-(ethanesulfonyl)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: 412045
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12Cc3c(OCc2ncnc1NCCS(=O)(=O)CC)cccc3
• Canonical SMILES: CCS(=O)(=O)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H19N3O3S/c1-2-23(20,21)8-7-17-16-13-9-12-5-3-4-6-15(12)22-10-14(13)18-11-19-16/h3-6,11H,2,7-10H2,1H3,(H,17,18,19)
• InChIKey: YGCUMFWKKYZFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)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-[2-(ethanesulfonyl)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-[2-(ethylsulfonyl)ethyl]-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: 1
• LogD (pH = 5.5): 1.0592614
• LogD (pH = 7.4): 1.0723138
• Log P: 1.0724828
• 摩尔折射率: 90.1954 cm^3
• 极化性: 34.38092 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.9
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5