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

• ChemBase编号: 503250
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(N3CC(CC3)N(C)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(C1CCN(C1)c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C18H22N4O/c1-21(2)14-7-8-22(10-14)18-15-9-13-5-3-4-6-17(13)23-11-16(15)19-12-20-18/h3-6,12,14H,7-11H2,1-2H3
• InChIKey: NIUFVRQCFIWXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75043553
• LogD (pH = 7.4): 0.8179335
• Log P: 2.4859052
• 摩尔折射率: 92.2829 cm^3
• 极化性: 34.662598 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.74
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2