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

• ChemBase编号: 366390
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C24H29N5O2/c1-18-7-8-21(19(2)17-18)24(30)25-11-9-22-26-27-23-10-13-28(14-15-29(22)23)12-3-5-20-6-4-16-31-20/h3-8,16-17H,9-15H2,1-2H3,(H,25,30)/b5-3+
• InChIKey: XZDYKTUSXIYFQJ-HWKANZROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2170593
• LogD (pH = 7.4): 2.5823894
• Log P: 2.728498
• 摩尔折射率: 124.7444 cm^3
• 极化性: 45.725414 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: 1.33
• LOG S: -5.75
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7