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

• ChemBase编号: 841042
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12c(N3CCN(CC3)CCCN(C)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(CCCN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H29N5O/c1-24(2)8-5-9-25-10-12-26(13-11-25)21-18-14-17-6-3-4-7-20(17)27-15-19(18)22-16-23-21/h3-4,6-7,16H,5,8-15H2,1-2H3
• InChIKey: XALVALDGMCBNEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6386311
• LogD (pH = 7.4): 0.1446742
• Log P: 2.4447827
• 摩尔折射率: 110.6318 cm^3
• 极化性: 41.717636 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5