{1-[({6-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: 821050
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1(CC1)CO
• Canonical SMILES: OCC1(CC1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-12-20-15-9-23-16-5-3-2-4-13(16)8-14(15)17(21-12)19-10-18(11-22)6-7-18/h2-5,22H,6-11H2,1H3,(H,19,20,21)
• InChIKey: SNOGWOZNHXDRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({6-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-[({6-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-{[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3856473
• LogD (pH = 7.4): 2.4614346
• Log P: 2.4624922
• 摩尔折射率: 90.2016 cm^3
• 极化性: 33.680775 Å^3
• 极化表面积: 67.27 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: 2
• Log P: 2.11
• LOG S: -4.38
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4