2,2-dimethyl-5-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)pentan-1-ol

• ChemBase编号: 679285
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12Cc3c(OCc2ncnc1NCCCC(CO)(C)C)cccc3
• Canonical SMILES: OCC(CCCNc1ncnc2c1Cc1ccccc1OC2)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,12-23)8-5-9-20-18-15-10-14-6-3-4-7-17(14)24-11-16(15)21-13-22-18/h3-4,6-7,13,23H,5,8-12H2,1-2H3,(H,20,21,22)
• InChIKey: DFVRLTQXYJRFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)pentan-1-ol
• IUPAC传统名: 2,2-dimethyl-5-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}pentan-1-ol
• 别名: 5-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)-2,2-dimethylpentan-1-ol

理论计算性质

JChem

• Acid pKa: 17.999702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9502347
• LogD (pH = 7.4): 2.95845
• Log P: 2.9585557
• 摩尔折射率: 96.7354 cm^3
• 极化性: 36.325157 Å^3
• 极化表面积: 67.27 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: 2
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6