N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-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: 363565
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1)C
• InChI: InChI=1S/C24H29N5O4/c1-16(2)12-18(25-24(30)20-4-3-11-31-20)23-27-26-22-7-8-28(9-10-29(22)23)14-17-5-6-19-21(13-17)33-15-32-19/h3-6,11,13,16,18H,7-10,12,14-15H2,1-2H3,(H,25,30)
• InChIKey: AKHDYQMFXCFVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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): -0.014224005
• LogD (pH = 7.4): 1.7252473
• Log P: 2.3008347
• 摩尔折射率: 123.5784 cm^3
• 极化性: 46.71055 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: 1.79
• LOG S: -3.92
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6