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

• ChemBase编号: 386995
• 分子式: C21H24N4O2S2
• 平均质量: 428.57086
• 单一同位素质量: 428.13406803
• SMILES: c1(n(ccn1)C)SCCNC(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCCSc1nccn1C
• InChI: InChI=1S/C21H24N4O2S2/c1-24-9-7-23-21(24)29-11-8-22-20(26)14-25-12-16-4-2-3-5-18(16)27-19(13-25)17-6-10-28-15-17/h2-7,9-10,15,19H,8,11-14H2,1H3,(H,22,26)
• InChIKey: DGEHSWWVDZHSNH-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-(thiophen-3-yl)-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-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.065669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0589983
• LogD (pH = 7.4): 2.9752243
• Log P: 3.0045538
• 摩尔折射率: 117.6629 cm^3
• 极化性: 45.381252 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: 3.55
• LOG S: -5.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7