N-(3-ethoxypropyl)-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: 735822
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCCOCC
• Canonical SMILES: CCOCCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H23N3O2/c1-3-22-10-6-9-19-18-15-11-14-7-4-5-8-17(14)23-12-16(15)20-13(2)21-18/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: PUZZGKRHFZMDKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7617295
• LogD (pH = 7.4): 2.8382232
• Log P: 2.8392918
• 摩尔折射率: 92.7443 cm^3
• 极化性: 34.479694 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.21
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 6