2-methyl-N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]propanamide

• ChemBase编号: 701125
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H22N4O3/c1-11(2)16(23)19-7-8-20-18-21-14-10-25-15-6-4-3-5-12(15)9-13(14)17(24)22-18/h3-6,11H,7-10H2,1-2H3,(H,19,23)(H2,20,21,22,24)
• InChIKey: SXHFFDCDNFUCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]propanamide
• IUPAC传统名: 2-methyl-N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]propanamide
• 别名: 2-methyl-N-{2-[(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.019108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2238913
• LogD (pH = 7.4): 1.2380375
• Log P: 1.2475232
• 摩尔折射率: 94.1359 cm^3
• 极化性: 35.70591 Å^3
• 极化表面积: 91.82 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: 3
• Log P: 1.3
• LOG S: -2.81
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5