4-methoxy-N-(2-{7-[(2E)-3-(4-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: 460103
• 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/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H31N5O3/c1-33-22-9-5-20(6-10-22)4-3-16-30-17-14-25-29-28-24(31(25)19-18-30)13-15-27-26(32)21-7-11-23(34-2)12-8-21/h3-12H,13-19H2,1-2H3,(H,27,32)/b4-3+
• InChIKey: MROOGVXAJPWBJN-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-{7-[(2E)-3-(4-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-(4-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-(4-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): 0.34592324
• LogD (pH = 7.4): 1.9785829
• Log P: 2.326066
• 摩尔折射率: 135.1975 cm^3
• 极化性: 50.361805 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: 1.77
• LOG S: -5.17
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7