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

• ChemBase编号: 710537
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(N(CC3(CC3)CO)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OCC1(CC1)CN(c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C18H21N3O2/c1-21(10-18(11-22)6-7-18)17-14-8-13-4-2-3-5-16(13)23-9-15(14)19-12-20-17/h2-5,12,22H,6-11H2,1H3
• InChIKey: HLDIZADIITXRND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0705385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3901472
• LogD (pH = 7.4): 2.3967805
• Log P: 2.3968658
• 摩尔折射率: 89.812 cm^3
• 极化性: 33.75661 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.18
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4