N-methyl-N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 640705
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=c1[nH]c(NCCN(S(=O)(=O)C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H20N4O4S/c1-20(25(2,22)23)8-7-17-16-18-13-10-24-14-6-4-3-5-11(14)9-12(13)15(21)19-16/h3-6H,7-10H2,1-2H3,(H2,17,18,19,21)
• InChIKey: CVWFDIKMDFHGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]methanesulfonamide
• 别名: N-methyl-N-{2-[(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.019017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29713503
• LogD (pH = 7.4): -0.2867126
• Log P: -0.2772841
• 摩尔折射率: 93.4322 cm^3
• 极化性: 36.17922 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.97
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4