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

• ChemBase编号: 701861
• 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)Cc1sccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccs1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H23N3O2S/c1-14-11-22-15(2)20(23-14)16-9-17-12-24(13-18-5-4-8-27-18)6-7-26-21(17)19(10-16)25-3/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: LBRHRKUDLQPRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(2-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): 1.108667
• LogD (pH = 7.4): 2.6631553
• Log P: 2.9256008
• 摩尔折射率: 106.694 cm^3
• 极化性: 42.614624 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: -3.98
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3