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

• ChemBase编号: 853871
• 分子式: C19H23ClN2O2S
• 平均质量: 378.91612
• 单一同位素质量: 378.11687667
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H23ClN2O2S/c1-3-16(18-5-4-8-25-18)21-19(23)12-22-10-13(2)24-17-7-6-15(20)9-14(17)11-22/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,23)
• InChIKey: DOAHDSZBHZHMGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.851581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7384558
• LogD (pH = 7.4): 4.070818
• Log P: 4.0772347
• 摩尔折射率: 101.5673 cm^3
• 极化性: 39.69546 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4