4-(2-methylpyrrolidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 579079
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(c2Cc3c(OCc2ncn1)cccc3)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O/c1-12-5-4-8-20(12)17-14-9-13-6-2-3-7-16(13)21-10-15(14)18-11-19-17/h2-3,6-7,11-12H,4-5,8-10H2,1H3
• InChIKey: ZLHUATWJDFYPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyrrolidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-(2-methylpyrrolidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-(2-methylpyrrolidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3353798
• LogD (pH = 7.4): 3.3413546
• Log P: 3.3414314
• 摩尔折射率: 83.657 cm^3
• 极化性: 31.293564 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.78
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1