4-ethyl-N-methyl-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-carboxamide

• ChemBase编号: 785896
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(C(=O)NC)(CC1)CC
• Canonical SMILES: CNC(=O)C1(CC)CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H28N4O2/c1-4-22(21(27)23-3)9-11-26(12-10-22)20-17-13-16-7-5-6-8-19(16)28-14-18(17)24-15(2)25-20/h5-8H,4,9-14H2,1-3H3,(H,23,27)
• InChIKey: FFKWMLFGZKIFIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.63239
• LogD (pH = 7.4): 3.692318
• Log P: 3.6931384
• 摩尔折射率: 110.5244 cm^3
• 极化性: 41.635094 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.01
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3