N-(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-4-yl)acetamide

• ChemBase编号: 401496
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O2/c1-13-21-18-12-26-19-6-4-3-5-15(19)11-17(18)20(22-13)24-9-7-16(8-10-24)23-14(2)25/h3-6,16H,7-12H2,1-2H3,(H,23,25)
• InChIKey: ATLHPZIOQJLBLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2322445
• LogD (pH = 7.4): 2.2921429
• Log P: 2.2929628
• 摩尔折射率: 101.1472 cm^3
• 极化性: 37.95534 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: 1.18
• LOG S: -3.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2