N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-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: 317280
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H21N5O3/c1-12-21-15-11-26-16-6-4-3-5-13(16)9-14(15)19(22-12)20-10-17-23-18(27-24-17)7-8-25-2/h3-6H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: HTTHOYITRDGNRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.607588
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6590905
• LogD (pH = 7.4): 2.7254233
• Log P: 2.7263386
• 摩尔折射率: 102.4197 cm^3
• 极化性: 37.309284 Å^3
• 极化表面积: 95.19 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: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.48
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 6