N-({7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

• ChemBase编号: 555647
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n12c(nnc1CCN(C/C(=C/c1occc1)/C)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C23H27N5O2/c1-18(14-20-8-5-13-30-20)17-27-10-9-21-25-26-22(28(21)12-11-27)16-24-23(29)15-19-6-3-2-4-7-19/h2-8,13-14H,9-12,15-17H2,1H3,(H,24,29)/b18-14+
• InChIKey: HITCXYGHMKDNMS-NBVRZTHBSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• IUPAC传统名: N-({7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• 别名: N-({7-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.364702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08864075
• LogD (pH = 7.4): 1.444117
• Log P: 1.6881692
• 摩尔折射率: 118.296 cm^3
• 极化性: 44.25192 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.14
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7