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

• ChemBase编号: 359084
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: n12c(nc(c1)CCNC(=O)CN1Cc3c(OC(c4cscc4)C1)cccc3)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H24N4O2S/c29-24(25-10-8-20-14-28-11-4-3-7-23(28)26-20)16-27-13-18-5-1-2-6-21(18)30-22(15-27)19-9-12-31-17-19/h1-7,9,11-12,14,17,22H,8,10,13,15-16H2,(H,25,29)
• InChIKey: RTTVGEKQOSOBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2357341
• LogD (pH = 7.4): 2.8014696
• Log P: 2.8741066
• 摩尔折射率: 121.9552 cm^3
• 极化性: 46.687336 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6