dimethyl[3-(4-{6-methyl-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: 840407
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C22H31N5O/c1-17-23-20-16-28-21-8-5-4-7-18(21)15-19(20)22(24-17)27-13-11-26(12-14-27)10-6-9-25(2)3/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: CMOMAOAJNFELRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(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}piperazin-1-yl)propyl]amine
• IUPAC传统名: dimethyl[3-(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}piperazin-1-yl)propyl]amine
• 别名: N,N-dimethyl-3-[4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1666644
• LogD (pH = 7.4): 0.77277136
• Log P: 3.0825744
• 摩尔折射率: 115.2562 cm^3
• 极化性: 43.483356 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: 2.37
• LOG S: -4.11
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5