N,6-dimethyl-N-(oxan-4-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: 359432
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC1CCOCC1)C
• Canonical SMILES: Cc1nc(N(CC2CCOCC2)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-21-18-13-25-19-6-4-3-5-16(19)11-17(18)20(22-14)23(2)12-15-7-9-24-10-8-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: UBWFDEDHDSKNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-(oxan-4-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-(oxan-4-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-(tetrahydro-2H-pyran-4-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): 3.4597716
• LogD (pH = 7.4): 3.5229554
• Log P: 3.523824
• 摩尔折射率: 99.6151 cm^3
• 极化性: 37.433784 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: 2.84
• LOG S: -5.21
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3