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

• ChemBase编号: 674259
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: c1(sc(cc1)CN1Cc2c(OC(C1)C)ccc(c2)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C17H19ClN2O2S/c1-11-8-20(9-13-7-14(18)3-5-16(13)22-11)10-15-4-6-17(23-15)19-12(2)21/h3-7,11H,8-10H2,1-2H3,(H,19,21)
• InChIKey: JJQGNHZNMPLVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5001779
• LogD (pH = 7.4): 3.5808575
• Log P: 3.647127
• 摩尔折射率: 93.8439 cm^3
• 极化性: 36.019848 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3