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

• ChemBase编号: 735453
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C19H24N4O3/c1-3-4-9-20-17(24)11-23(2)19-21-15-12-26-16-8-6-5-7-13(16)10-14(15)18(25)22-19/h5-8H,3-4,9-12H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: GTTTUQCBOSCARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[methyl({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]acetamide
• IUPAC传统名: N-butyl-2-[methyl({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]acetamide
• 别名: N~1~-butyl-N~2~-methyl-N~2~-(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.968176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4566883
• LogD (pH = 7.4): 1.4523941
• Log P: 1.46273
• 摩尔折射率: 99.5127 cm^3
• 极化性: 37.542137 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6