N-(1-{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}-3-methylbutyl)furan-2-carboxamide

• ChemBase编号: 521374
• 分子式: C24H28ClN5O4
• 平均质量: 485.96322
• 单一同位素质量: 485.18298208
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NC(=O)c1ccco1)C
• InChI: InChI=1S/C24H28ClN5O4/c1-15(2)10-18(26-24(31)19-4-3-9-32-19)23-28-27-22-5-6-29(7-8-30(22)23)13-16-11-20-21(12-17(16)25)34-14-33-20/h3-4,9,11-12,15,18H,5-8,10,13-14H2,1-2H3,(H,26,31)
• InChIKey: ZPZSKNHYTJSFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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}-3-methylbutyl)furan-2-carboxamide
• IUPAC传统名: N-(1-{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}-3-methylbutyl)furan-2-carboxamide
• 别名: N-(1-{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}-3-methylbutyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72216094
• LogD (pH = 7.4): 2.4280498
• Log P: 2.9048793
• 摩尔折射率: 128.3832 cm^3
• 极化性: 48.62248 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.29
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6