4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazine-1-sulfonamide

• ChemBase编号: 362229
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCN(c2c3c(nc(n2)C)COc2c(C3)cccc2)CC1)N
• Canonical SMILES: Cc1nc(N2CCN(CC2)S(=O)(=O)N)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C17H21N5O3S/c1-12-19-15-11-25-16-5-3-2-4-13(16)10-14(15)17(20-12)21-6-8-22(9-7-21)26(18,23)24/h2-5H,6-11H2,1H3,(H2,18,23,24)
• InChIKey: HWTZJDIIGFSJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418146
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3793988
• LogD (pH = 7.4): 1.4364327
• Log P: 1.4372494
• 摩尔折射率: 99.0186 cm^3
• 极化性: 38.102978 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -4.07
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 1