N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-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: 772866
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H19N5O3/c1-11-20-14-9-25-15-6-4-3-5-12(15)7-13(14)18(21-11)19-8-17-22-16(10-24-2)23-26-17/h3-6H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: LDBWQMAXIXOFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-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-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-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-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.33582
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.468945
• LogD (pH = 7.4): 2.5346522
• Log P: 2.5355585
• 摩尔折射率: 97.7203 cm^3
• 极化性: 35.550507 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: 1.59
• LOG S: -4.24
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 5