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

• ChemBase编号: 836587
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H29N5O2/c33-27(23-13-18-34-20-23)28-14-11-25-29-30-26-12-15-31(16-17-32(25)26)19-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,13,18,20,24H,11-12,14-17,19H2,(H,28,33)
• InChIKey: DGSMXNOPCITKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.037609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3519101
• LogD (pH = 7.4): 1.1025405
• Log P: 2.9591765
• 摩尔折射率: 133.7875 cm^3
• 极化性: 50.036312 Å^3

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.47