7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 618168
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H23N3O2S/c1-14-10-22-15(2)20(23-14)17-8-18-12-24(11-16-4-7-27-13-16)5-6-26-21(18)19(9-17)25-3/h4,7-10,13H,5-6,11-12H2,1-3H3
• InChIKey: CFVWXMRGVGIMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1975217
• LogD (pH = 7.4): 2.6201441
• Log P: 2.7931614
• 摩尔折射率: 106.9099 cm^3
• 极化性: 42.611946 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.96
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3