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

• ChemBase编号: 483533
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(N3CCC(NS(=O)(=O)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O3S/c1-26(23,24)21-14-6-8-22(9-7-14)18-15-10-13-4-2-3-5-17(13)25-11-16(15)19-12-20-18/h2-5,12,14,21H,6-11H2,1H3
• InChIKey: VBZRQVODSMSZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.037737
• LogD (pH = 7.4): 1.0440122
• Log P: 1.044122
• 摩尔折射率: 100.1238 cm^3
• 极化性: 38.48176 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.89
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2