N-[2-(6-methoxy-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: 344960
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C26H28N4O3S/c1-17-3-6-23-19(11-17)13-30(14-24(33-23)18-8-10-34-16-18)15-26(31)27-9-7-25-28-21-5-4-20(32-2)12-22(21)29-25/h3-6,8,10-12,16,24H,7,9,13-15H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: FATPIBMXPGHABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-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-(5-methoxy-3H-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-(6-methoxy-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: 11.744539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2209318
• LogD (pH = 7.4): 3.649031
• Log P: 3.7215059
• 摩尔折射率: 132.3409 cm^3
• 极化性: 52.324356 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 4.74
• LOG S: -5.85
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6