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

• ChemBase编号: 691092
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c24-15(11-23-7-3-4-8-23)10-20-19-16-9-14-5-1-2-6-18(14)25-12-17(16)21-13-22-19/h1-2,5-6,13,15,24H,3-4,7-12H2,(H,20,21,22)
• InChIKey: ZBTACFJVOZNJGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.461691
• LogD (pH = 7.4): 0.19168824
• Log P: 1.6779001
• 摩尔折射率: 98.985 cm^3
• 极化性: 37.125134 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5