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

• ChemBase编号: 565288
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H26N4O2/c1-4-5-10-21-19(25)12-24(3)20-16-11-15-8-6-7-9-18(15)26-13-17(16)22-14(2)23-20/h6-9H,4-5,10-13H2,1-3H3,(H,21,25)
• InChIKey: DRNDXTRRIXMTBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.4116657
• Log P: 3.4123955
• 摩尔折射率: 102.9987 cm^3
• 极化性: 38.68081 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.11143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3579524

Provided by Chembridge

• Log P: 2.56
• LOG S: -5.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1