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

• ChemBase编号: 568204
• 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)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H28N4O2/c1-15-24-19-14-28-20-10-6-5-7-16(20)13-18(19)22(25-15)23-12-11-21(27)26-17-8-3-2-4-9-17/h5-7,10,17H,2-4,8-9,11-14H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: PQZQWDYGHBFCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({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)propanamide
• IUPAC传统名: N-cyclohexyl-3-({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)propanamide
• 别名: N~1~-cyclohexyl-N~3~-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.1812725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.313681
• LogD (pH = 7.4): 3.3895938
• Log P: 3.3906536
• 摩尔折射率: 110.6039 cm^3
• 极化性: 41.635586 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -5.88
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5