N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 572243
• 分子式: C24H24N6O2S
• 平均质量: 460.55136
• 单一同位素质量: 460.16814504
• SMILES: n1c(n[nH]c1CCNC(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2)c1ccncc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C24H24N6O2S/c31-23(26-11-7-22-27-24(29-28-22)17-5-9-25-10-6-17)15-30-13-18-3-1-2-4-20(18)32-21(14-30)19-8-12-33-16-19/h1-6,8-10,12,16,21H,7,11,13-15H2,(H,26,31)(H,27,28,29)
• InChIKey: LJVIISRARJPLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-{2-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.48874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8783815
• LogD (pH = 7.4): 2.8144922
• Log P: 2.8964257
• 摩尔折射率: 138.0417 cm^3
• 极化性: 49.039513 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 2.82
• LOG S: -5.22
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7