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

• ChemBase编号: 741168
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C24H29N5O4/c1-17(12-18-2-3-20-21(13-18)33-16-32-20)14-28-8-5-23-27-26-22(29(23)10-9-28)4-7-25-24(30)19-6-11-31-15-19/h2-3,6,11,13,15,17H,4-5,7-10,12,14,16H2,1H3,(H,25,30)
• InChIKey: FHBKWZWYFUAPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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: 14.037603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1120358
• LogD (pH = 7.4): 0.6016251
• Log P: 1.8931746
• 摩尔折射率: 124.0604 cm^3
• 极化性: 46.63662 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.86
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 8