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

• ChemBase编号: 654429
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H20N4O/c1-13-21-17-12-24-18-5-3-2-4-15(18)10-16(17)19(22-13)23-8-6-14(11-20)7-9-23/h2-5,14H,6-10,12H2,1H3
• InChIKey: IRTIBAAIRIYSRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1628978
• LogD (pH = 7.4): 3.2227426
• Log P: 3.223562
• 摩尔折射率: 93.6828 cm^3
• 极化性: 34.74299 Å^3
• 极化表面积: 62.04 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: 1.79
• LOG S: -4.44
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 1