2,7-dimethyl-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 437540
• 分子式: C17H21NOS
• 平均质量: 287.41974
• 单一同位素质量: 287.1343853
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)Cc1c(ccs1)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)Cc1sccc1C
• InChI: InChI=1S/C17H21NOS/c1-12-4-5-16-15(8-12)10-18(9-14(3)19-16)11-17-13(2)6-7-20-17/h4-8,14H,9-11H2,1-3H3
• InChIKey: ALCHKKGVHJNDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2,7-dimethyl-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2,7-dimethyl-4-[(3-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7621802
• LogD (pH = 7.4): 3.5069902
• Log P: 4.6662188
• 摩尔折射率: 85.0986 cm^3
• 极化性: 32.775547 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.63
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2