1-methyl-5-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)piperidin-2-one

• ChemBase编号: 660572
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC1CN(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(CN1C)Nc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O2/c1-12-20-16-11-25-17-6-4-3-5-13(17)9-15(16)19(21-12)22-14-7-8-18(24)23(2)10-14/h3-6,14H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: PZSORFGKCDDNIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.990215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0195193
• LogD (pH = 7.4): 2.0902424
• Log P: 2.0912232
• 摩尔折射率: 96.9426 cm^3
• 极化性: 36.116814 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.82
• LOG S: -4.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2