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

• ChemBase编号: 755116
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c1-12(2)19(24)21-9-8-20-18-15-10-14-6-4-5-7-17(14)25-11-16(15)22-13(3)23-18/h4-7,12H,8-11H2,1-3H3,(H,21,24)(H,20,22,23)
• InChIKey: ZECNZPHSRPOCSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.221611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7236032
• LogD (pH = 7.4): 2.7984636
• Log P: 2.7995071
• 摩尔折射率: 98.6818 cm^3
• 极化性: 36.84153 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: 2.1
• LOG S: -4.59
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5