N-[3-(oxolan-3-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 834119
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12Cc3c(OCc2ncnc1NCCCC1COCC1)cccc3
• Canonical SMILES: C(CC1COCC1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O2/c1-2-6-18-15(5-1)10-16-17(12-24-18)21-13-22-19(16)20-8-3-4-14-7-9-23-11-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,20,21,22)
• InChIKey: BZCPGRREHAZHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(oxolan-3-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[3-(oxolan-3-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-[3-(tetrahydrofuran-3-yl)propyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7418275
• LogD (pH = 7.4): 2.750043
• Log P: 2.7501485
• 摩尔折射率: 95.3569 cm^3
• 极化性: 35.66983 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.96
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5