N-methyl-N-[2-({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: 666319
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N(CCNc1c2Cc3c(OCc2ncn1)cccc3)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H20N4O3S/c1-20(24(2,21)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: SPAHURDTJSDDFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.574945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6162683
• LogD (pH = 7.4): 0.62426776
• Log P: 0.62437075
• 摩尔折射率: 93.3537 cm^3
• 极化性: 35.53237 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