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

• ChemBase编号: 406547
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12c(N3CC(CS(=O)(=O)C)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O3S/c1-26(23,24)12-14-5-4-8-22(10-14)19-16-9-15-6-2-3-7-18(15)25-11-17(16)20-13-21-19/h2-3,6-7,13-14H,4-5,8-12H2,1H3
• InChIKey: NUFQBGSBPCWPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methanesulfonylmethyl)piperidin-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-(methanesulfonylmethyl)piperidin-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-[(methylsulfonyl)methyl]piperidin-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): 1.7027118
• LogD (pH = 7.4): 1.7089897
• Log P: 1.7090704
• 摩尔折射率: 102.3294 cm^3
• 极化性: 39.169 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -4.01
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3