1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 427063
• 分子式: C27H25ClN2O4S
• 平均质量: 509.0164
• 单一同位素质量: 508.12235597
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)OCc3cscc3)OCC2)c(onc1C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1ccsc1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C27H25ClN2O4S/c1-17-24(18(2)34-29-17)13-26(31)30-7-8-32-27-22(14-30)10-21(20-4-3-5-23(28)11-20)12-25(27)33-15-19-6-9-35-16-19/h3-6,9-12,16H,7-8,13-15H2,1-2H3
• InChIKey: NFONBUWNCFUNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9406238
• LogD (pH = 7.4): 4.9406705
• Log P: 4.9406714
• 摩尔折射率: 137.3938 cm^3
• 极化性: 53.35919 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.3
• LOG S: -7.33
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6