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

• ChemBase编号: 460704
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12Cc3c(OCc2ncnc1NCCC1(O)CCCC1)cccc3
• Canonical SMILES: OC1(CCCC1)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O2/c23-19(7-3-4-8-19)9-10-20-18-15-11-14-5-1-2-6-17(14)24-12-16(15)21-13-22-18/h1-2,5-6,13,23H,3-4,7-12H2,(H,20,21,22)
• InChIKey: XVSUKDYRCKDKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5238185
• LogD (pH = 7.4): 2.5320158
• Log P: 2.5321214
• 摩尔折射率: 94.9229 cm^3
• 极化性: 35.597424 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: 2.96
• LOG S: -4.1
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4