N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 655787
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c12c(OC(CN(C1)CCNC(=O)CSc1ccccc1)C)ccc(c2)C
• Canonical SMILES: O=C(CSc1ccccc1)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H26N2O2S/c1-16-8-9-20-18(12-16)14-23(13-17(2)25-20)11-10-22-21(24)15-26-19-6-4-3-5-7-19/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: BADURLMMDQCSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(phenylsulfanyl)acetamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.51256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9648608
• LogD (pH = 7.4): 3.3663013
• Log P: 3.5287638
• 摩尔折射率: 108.3539 cm^3
• 极化性: 42.15126 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -4.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6