N-[2-(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)ethyl]acetamide

• ChemBase编号: 576315
• 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(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H28N4O2/c1-15-24-20-14-28-21-6-4-3-5-18(21)13-19(20)22(25-15)26-11-8-17(9-12-26)7-10-23-16(2)27/h3-6,17H,7-14H2,1-2H3,(H,23,27)
• InChIKey: MWLHRPVEDXSTJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.259955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0077062
• LogD (pH = 7.4): 3.0676954
• Log P: 3.0685167
• 摩尔折射率: 110.6432 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.68
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4