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

• ChemBase编号: 708085
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCNS(=O)(=O)C
• Canonical SMILES: Cc1nc(NCCNS(=O)(=O)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C16H20N4O3S/c1-11-19-14-10-23-15-6-4-3-5-12(15)9-13(14)16(20-11)17-7-8-18-24(2,21)22/h3-6,18H,7-10H2,1-2H3,(H,17,19,20)
• InChIKey: POEASVQRCHZWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.463521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1666744
• LogD (pH = 7.4): 1.2415525
• Log P: 1.2426308
• 摩尔折射率: 93.0814 cm^3
• 极化性: 35.458057 Å^3
• 极化表面积: 93.21 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: 1.32
• LOG S: -3.98
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4