9-methoxy-4-[(1-methyl-1H-imidazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 821779
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1n(ccn1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1nccn1C)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-4-5-18(26-14)15-10-16-12-23(13-19-21-6-7-22(19)2)8-9-25-20(16)17(11-15)24-3/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: FOVBLLHLCSTEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(1-methyl-1H-imidazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(1-methylimidazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(1-methyl-1H-imidazol-2-yl)methyl]-7-(5-methyl-2-thienyl)-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): 2.7267544
• LogD (pH = 7.4): 3.3752265
• Log P: 3.4008548
• 摩尔折射率: 104.4316 cm^3
• 极化性: 41.21058 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.71
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4