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

• ChemBase编号: 788562
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H31N5O3/c1-33-22-11-9-21(10-12-22)26(32)27-15-13-24-28-29-25-14-17-30(18-19-31(24)25)16-5-7-20-6-3-4-8-23(20)34-2/h3-12H,13-19H2,1-2H3,(H,27,32)/b7-5+
• InChIKey: XZDORPQJQLQXKQ-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57467604
• LogD (pH = 7.4): 2.0931587
• Log P: 2.326066
• 摩尔折射率: 135.1975 cm^3
• 极化性: 50.364075 Å^3
• 极化表面积: 81.51 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: 1.62
• LOG S: -5.31
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7