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

• ChemBase编号: 347388
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NC1CCCC1
• InChI: InChI=1S/C21H26N2O2S/c1-15-6-7-19-17(10-15)11-23(12-20(25-19)16-8-9-26-14-16)13-21(24)22-18-4-2-3-5-18/h6-10,14,18,20H,2-5,11-13H2,1H3,(H,22,24)
• InChIKey: QIWXZMUBERIKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-cyclopentyl-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-cyclopentyl-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: 15.293562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7425482
• LogD (pH = 7.4): 3.843097
• Log P: 3.9129686
• 摩尔折射率: 104.7414 cm^3
• 极化性: 40.695175 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4