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

• ChemBase编号: 376369
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]cn1)c1ccc(s1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-3-4-18(25-13)14-7-15-10-22(11-16-9-20-12-21-16)5-6-24-19(15)17(8-14)23-2/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,20,21)
• InChIKey: ZSWVXOMSOVLZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.908467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3711777
• LogD (pH = 7.4): 3.1431897
• Log P: 3.1854844
• 摩尔折射率: 99.6857 cm^3
• 极化性: 39.448475 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.38
• LOG S: -2.82
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4