N-(2-{7-[(3,5-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide

• ChemBase编号: 501209
• 分子式: C21H27F2N5O2
• 平均质量: 419.4681864
• 单一同位素质量: 419.21328157
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H27F2N5O2/c22-17-11-15(12-18(23)13-17)14-27-6-2-20-26-25-19(28(20)8-7-27)1-5-24-21(29)16-3-9-30-10-4-16/h11-13,16H,1-10,14H2,(H,24,29)
• InChIKey: XAXSPLQLFCRTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3,5-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(2-{7-[(3,5-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-{2-[7-(3,5-difluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.298551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4419359
• LogD (pH = 7.4): 0.299836
• Log P: 0.8837282
• 摩尔折射率: 110.4655 cm^3
• 极化性: 41.037003 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -3.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6