N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 706203
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(cnn1)CCCOC)C(Nc1c2Cc3c(OCc2ncn1)cccc3)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H24N6O2/c1-14(20-25-23-13-26(20)8-5-9-27-2)24-19-16-10-15-6-3-4-7-18(15)28-11-17(16)21-12-22-19/h3-4,6-7,12-14H,5,8-11H2,1-2H3,(H,21,22,24)
• InChIKey: UNQJBVHWCWZEQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.080057
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4010046
• LogD (pH = 7.4): 1.4078475
• Log P: 1.4079355
• 摩尔折射率: 109.8725 cm^3
• 极化性: 40.021606 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 7