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

• ChemBase编号: 690061
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4nc(cnc4C)C)c3)OC)OCC2)sc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(s1)C)c1nc(C)cnc1C
• InChI: InChI=1S/C22H23N3O3S/c1-13-11-23-15(3)20(24-13)16-9-17-12-25(22(26)19-6-5-14(2)29-19)7-8-28-21(17)18(10-16)27-4/h5-6,9-11H,7-8,12H2,1-4H3
• InChIKey: AYUBOSSMXFQVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(5-methylthiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-[(5-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): 2.9280264
• LogD (pH = 7.4): 2.928057
• Log P: 2.9280572
• 摩尔折射率: 112.0794 cm^3
• 极化性: 43.85728 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: -4.84
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2