N-(1,4-dioxan-2-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: 452321
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC1OCCOC1
• Canonical SMILES: C1COC(CO1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O3/c1-2-4-16-12(3-1)7-14-15(10-23-16)19-11-20-17(14)18-8-13-9-21-5-6-22-13/h1-4,11,13H,5-10H2,(H,18,19,20)
• InChIKey: VOXXRSVPNMUYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-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-(1,4-dioxan-2-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-(1,4-dioxan-2-ylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.547579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.670199
• LogD (pH = 7.4): 1.677984
• Log P: 1.6780841
• 摩尔折射率: 87.2506 cm^3
• 极化性: 32.697586 Å^3
• 极化表面积: 65.5 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.99
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 3