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

• ChemBase编号: 642353
• 分子式: C21H22ClN5O4
• 平均质量: 443.88348
• 单一同位素质量: 443.13603189
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C21H22ClN5O4/c22-16-10-18-17(30-13-31-18)9-15(16)11-26-5-2-20-25-24-19(27(20)7-6-26)1-4-23-21(28)14-3-8-29-12-14/h3,8-10,12H,1-2,4-7,11,13H2,(H,23,28)
• InChIKey: KFLMKTBMSVSTGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8185833
• LogD (pH = 7.4): 0.89732593
• Log P: 1.3990166
• 摩尔折射率: 115.0376 cm^3
• 极化性: 43.132088 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.54
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6