N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-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: 456264
• 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)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H21N5O3/c1-12-21-15-10-26-16-6-4-3-5-13(16)9-14(15)19(22-12)20-8-7-18-23-17(11-25-2)24-27-18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: GAORMHWKKTWWAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.89727
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6493979
• LogD (pH = 7.4): 2.7252793
• Log P: 2.7263386
• 摩尔折射率: 102.4197 cm^3
• 极化性: 37.30887 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: 1.89
• LOG S: -4.6
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 6