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

• ChemBase编号: 669766
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: C(=O)(c1c(ccs1)C)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1sccc1C)c1nc(C)cnc1C
• InChI: InChI=1S/C22H23N3O3S/c1-13-5-8-29-21(13)22(26)25-6-7-28-20-17(12-25)9-16(10-18(20)27-4)19-15(3)23-11-14(2)24-19/h5,8-11H,6-7,12H2,1-4H3
• InChIKey: NNSNZHVWCPLEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(3-methylthiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-[(3-methyl-2-thienyl)carbonyl]-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): 2.795587
• LogD (pH = 7.4): 2.7956173
• Log P: 2.7956178
• 摩尔折射率: 112.0643 cm^3
• 极化性: 43.85356 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.08
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2