N,6-dimethyl-N-(oxolan-3-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 655406
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC1COCC1)C
• Canonical SMILES: Cc1nc(N(CC2COCC2)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C19H23N3O2/c1-13-20-17-12-24-18-6-4-3-5-15(18)9-16(17)19(21-13)22(2)10-14-7-8-23-11-14/h3-6,14H,7-12H2,1-2H3
• InChIKey: BQXKRCCIHZFGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-(oxolan-3-ylmethyl)-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,6-dimethyl-N-(oxolan-3-ylmethyl)-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,2-dimethyl-N-(tetrahydrofuran-3-ylmethyl)-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: 0
• LogD (pH = 5.5): 3.0849378
• LogD (pH = 7.4): 3.148035
• Log P: 3.1489024
• 摩尔折射率: 94.9153 cm^3
• 极化性: 35.592834 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.7
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3