N-(3-methoxypropyl)-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: 780442
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCCOC
• Canonical SMILES: COCCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H21N3O2/c1-12-19-15-11-22-16-7-4-3-6-13(16)10-14(15)17(20-12)18-8-5-9-21-2/h3-4,6-7H,5,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: NPYSWNOBGMZZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-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): 2.4119399
• LogD (pH = 7.4): 2.488439
• Log P: 2.4895077
• 摩尔折射率: 87.9957 cm^3
• 极化性: 32.638992 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.65
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5