N-tert-butyl-2-({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: 570723
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O2/c1-18(2,3)22-16(23)9-19-17-13-8-12-6-4-5-7-15(12)24-10-14(13)20-11-21-17/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: GSXSQAJSIOWCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-({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-tert-butyl-2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}acetamide
• 别名: N~1~-(tert-butyl)-N~2~-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.733443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8254993
• LogD (pH = 7.4): 1.832381
• Log P: 1.8324695
• 摩尔折射率: 94.0715 cm^3
• 极化性: 35.07807 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.29
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4