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)furan-3-carboxamide

• ChemBase编号: 844885
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C23H27N5O3/c1-30-20-6-4-18(5-7-20)3-2-12-27-13-9-22-26-25-21(28(22)15-14-27)8-11-24-23(29)19-10-16-31-17-19/h2-7,10,16-17H,8-9,11-15H2,1H3,(H,24,29)/b3-2+
• InChIKey: DFMUBHBINHCVQC-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 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)furan-3-carboxamide
• IUPAC传统名: 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)furan-3-carboxamide
• 别名: 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)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.037601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35615975
• LogD (pH = 7.4): 1.2764995
• Log P: 1.6239829
• 摩尔折射率: 121.2477 cm^3
• 极化性: 44.725407 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -4.36
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7