N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 624814
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(noc1COC)CNc1c2Cc3c(OCc2ncn1)cccc3
• Canonical SMILES: COCc1onc(n1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5O3/c1-23-9-16-21-15(22-25-16)7-18-17-12-6-11-4-2-3-5-14(11)24-8-13(12)19-10-20-17/h2-5,10H,6-9H2,1H3,(H,18,19,20)
• InChIKey: IOYXCXHJBONTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.372355
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9282277
• LogD (pH = 7.4): 1.935271
• Log P: 1.9353615
• 摩尔折射率: 93.0959 cm^3
• 极化性: 33.792862 Å^3
• 极化表面积: 95.19 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: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.9
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 5