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)oxolane-2-carboxamide

• ChemBase编号: 520019
• 分子式: C21H26ClN5O4
• 平均质量: 447.91524
• 单一同位素质量: 447.16733202
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H26ClN5O4/c22-15-11-18-17(30-13-31-18)10-14(15)12-26-6-4-20-25-24-19(27(20)8-7-26)3-5-23-21(28)16-2-1-9-29-16/h10-11,16H,1-9,12-13H2,(H,23,28)
• InChIKey: IMFDEGNTTOZYPF-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)oxolane-2-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)oxolane-2-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)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.773451
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.369371
• LogD (pH = 7.4): 0.34653822
• Log P: 0.84822893
• 摩尔折射率: 115.5934 cm^3
• 极化性: 44.202526 Å^3
• 极化表面积: 90.74 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: 0.07
• LOG S: -2.53
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6