N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 741235
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(n(ccn1)C)SCCNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C23H26N4O2S/c1-26-13-11-25-23(26)30-14-12-24-22(28)17-27-15-19-9-5-6-10-20(19)29-21(16-27)18-7-3-2-4-8-18/h2-11,13,21H,12,14-17H2,1H3,(H,24,28)
• InChIKey: NMOHDCDWLVZQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.218432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9297146
• LogD (pH = 7.4): 3.1580505
• Log P: 3.224112
• 摩尔折射率: 120.5571 cm^3
• 极化性: 46.72367 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7