N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 432227
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1cscc1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H28N4O2S/c1-18-7-8-23-20(13-18)14-30(15-24(32-23)19-10-12-33-17-19)16-26(31)27-11-9-25-28-21-5-3-4-6-22(21)29(25)2/h3-8,10,12-13,17,24H,9,11,14-16H2,1-2H3,(H,27,31)
• InChIKey: RCCRFUZSKALJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.355403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8301628
• LogD (pH = 7.4): 4.0356984
• Log P: 4.1028533
• 摩尔折射率: 130.7744 cm^3
• 极化性: 51.575302 Å^3
• 极化表面积: 59.39 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: 4.6
• LOG S: -6.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6