N-[2-(ethanesulfonyl)ethyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 734061
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H21N3O3S/c1-3-24(21,22)9-8-18-17-14-10-13-6-4-5-7-16(13)23-11-15(14)19-12(2)20-17/h4-7H,3,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: GKXAJZZRWACVJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6531627
• LogD (pH = 7.4): 1.7693777
• Log P: 1.7710816
• 摩尔折射率: 94.8198 cm^3
• 极化性: 36.1416 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.35
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5