(2S)-3-hydroxy-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)propanamide

• ChemBase编号: 517381
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N[C@H](C(=O)N)CO
• Canonical SMILES: OC[C@@H](C(=O)N)Nc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H18N4O3/c1-9-18-13-8-23-14-5-3-2-4-10(14)6-11(13)16(19-9)20-12(7-21)15(17)22/h2-5,12,21H,6-8H2,1H3,(H2,17,22)(H,18,19,20)/t12-/m0/s1
• InChIKey: RVUGZONZSGSBLS-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-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)propanamide
• IUPAC传统名: (2S)-3-hydroxy-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)propanamide
• 别名: N~2~-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-L-serinamide

理论计算性质

JChem

• Acid pKa: 14.1867
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.69025826
• LogD (pH = 7.4): 0.7497376
• Log P: 0.7505516
• 摩尔折射率: 86.0312 cm^3
• 极化性: 31.973 Å^3
• 极化表面积: 110.36 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -3.65
• 极化表面积: 110.36 Å^2
• 可自由旋转的化学键: 4