N,N-dimethyl-2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethane-1-sulfonamide

• ChemBase编号: 509357
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNc1c2Cc3c(OCc2ncn1)cccc3
• Canonical SMILES: CN(S(=O)(=O)CCNc1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C16H20N4O3S/c1-20(2)24(21,22)8-7-17-16-13-9-12-5-3-4-6-15(12)23-10-14(13)18-11-19-16/h3-6,11H,7-10H2,1-2H3,(H,17,18,19)
• InChIKey: PVAZISUCGCLRBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.336176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7684561
• LogD (pH = 7.4): 0.77645695
• Log P: 0.77655995
• 摩尔折射率: 93.4775 cm^3
• 极化性: 35.532375 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4