N-[2-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 632483
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C23H27N5O3/c1-2-15-30-19-7-4-3-6-18(19)17-27-12-10-22-26-25-21(28(22)14-13-27)9-11-24-23(29)20-8-5-16-31-20/h2-8,16H,1,9-15,17H2,(H,24,29)
• InChIKey: KLCIGHRKNMWPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide
• 别名: N-(2-{7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58936775
• LogD (pH = 7.4): 1.1361086
• Log P: 1.6653183
• 摩尔折射率: 119.9693 cm^3
• 极化性: 44.654522 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.83
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9