4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 680862
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1([nH]c(nc1C)CC)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C21H25N3OS/c1-4-21-22-15(3)18(23-21)11-24-10-17-9-14(2)5-6-19(17)25-20(12-24)16-7-8-26-13-16/h5-9,13,20H,4,10-12H2,1-3H3,(H,22,23)
• InChIKey: WTUXVLVPCIGHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.46314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6428089
• LogD (pH = 7.4): 3.8311832
• Log P: 4.144525
• 摩尔折射率: 106.6287 cm^3
• 极化性: 40.94358 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.6
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3