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

• ChemBase编号: 607951
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(N3CCN(C(=O)N(C)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2)N(C)C
• InChI: InChI=1S/C19H23N5O2/c1-22(2)19(25)24-9-7-23(8-10-24)18-15-11-14-5-3-4-6-17(14)26-12-16(15)20-13-21-18/h3-6,13H,7-12H2,1-2H3
• InChIKey: JPAQGQXSVCWFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7008085
• LogD (pH = 7.4): 1.7068024
• Log P: 1.7068793
• 摩尔折射率: 100.4886 cm^3
• 极化性: 37.33651 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.01
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1