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

• ChemBase编号: 616509
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H26N4O2/c1-14-23-18-13-27-19-7-3-2-6-16(19)11-17(18)21(24-14)25-10-4-5-15(12-25)8-9-20(22)26/h2-3,6-7,15H,4-5,8-13H2,1H3,(H2,22,26)
• InChIKey: BXTIPONJJVKBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(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}piperidin-3-yl)propanamide
• 别名: 3-[1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.69573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0716305
• LogD (pH = 7.4): 3.131299
• Log P: 3.1321156
• 摩尔折射率: 105.6248 cm^3
• 极化性: 39.79492 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.51
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4