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

• ChemBase编号: 616165
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNc2ncnc3c2Cc2ccccc2OC3)ccc1O
• InChI: InChI=1S/C20H19N3O3/c1-25-19-8-13(6-7-17(19)24)10-21-20-15-9-14-4-2-3-5-18(14)26-11-16(15)22-12-23-20/h2-8,12,24H,9-11H2,1H3,(H,21,22,23)
• InChIKey: RKWGYTKUWXCYMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.928729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.13939
• LogD (pH = 7.4): 3.1456575
• Log P: 3.1470296
• 摩尔折射率: 100.5191 cm^3
• 极化性: 37.37323 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.17
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 4