9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 465399
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCc1ncccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCc1ccccn1)c1ccc(s1)C
• InChI: InChI=1S/C22H24N2O2S/c1-16-6-7-21(27-16)17-13-18-15-24(10-8-19-5-3-4-9-23-19)11-12-26-22(18)20(14-17)25-2/h3-7,9,13-14H,8,10-12,15H2,1-2H3
• InChIKey: FRNQJRJCYCQNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(pyridin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-(2-pyridin-2-ylethyl)-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): 2.0962923
• LogD (pH = 7.4): 3.8186955
• Log P: 4.3232946
• 摩尔折射率: 109.2734 cm^3
• 极化性: 43.51889 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.9
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5