5-fluoro-2-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 477594
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(N2CCN(Cc3c(cc4c(c3)OCCCO4)OC)CC2)ncc(cn1)F
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C19H23FN4O3/c1-25-16-10-18-17(26-7-2-8-27-18)9-14(16)13-23-3-5-24(6-4-23)19-21-11-15(20)12-22-19/h9-12H,2-8,13H2,1H3
• InChIKey: KYVISYSOXLDQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0533488
• LogD (pH = 7.4): 1.9286013
• Log P: 1.9662809
• 摩尔折射率: 100.262 cm^3
• 极化性: 37.660355 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.5
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4