N-({7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 423169
• 分子式: C21H23ClFN5O3
• 平均质量: 447.8904232
• 单一同位素质量: 447.14734552
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1Cl)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H23ClFN5O3/c1-30-13-14-5-6-18(31-14)21(29)24-11-20-26-25-19-7-8-27(9-10-28(19)20)12-15-16(22)3-2-4-17(15)23/h2-6H,7-13H2,1H3,(H,24,29)
• InChIKey: LZRRHHSSNDGPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(2-chloro-6-fluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.28

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.719332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8126078
• LogD (pH = 7.4): 0.9010885
• Log P: 1.3972514
• 摩尔折射率: 116.1098 cm^3
• 极化性: 42.892143 Å^3
• 极化表面积: 85.42 Å^2