2-methyl-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 452467
• 分子式: C15H21NOS
• 平均质量: 263.39834
• 单一同位素质量: 263.1343853
• SMILES: N1(Cc2c(OC(C1)C)cccc2)C1CCSCC1
• Canonical SMILES: CC1CN(Cc2c(O1)cccc2)C1CCSCC1
• InChI: InChI=1S/C15H21NOS/c1-12-10-16(14-6-8-18-9-7-14)11-13-4-2-3-5-15(13)17-12/h2-5,12,14H,6-11H2,1H3
• InChIKey: RGRYKOHNCZQKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-methyl-4-(thian-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-methyl-4-(tetrahydro-2H-thiopyran-4-yl)-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): -0.36447904
• LogD (pH = 7.4): 1.2111883
• Log P: 2.8546817
• 摩尔折射率: 77.9668 cm^3
• 极化性: 30.71876 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.87
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 1