4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 774156
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCn1c(ncc1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCCn1ccnc1C
• InChI: InChI=1S/C21H25N3O2S/c1-15-4-5-20(27-15)17-12-18-14-23(10-11-26-21(18)19(25)13-17)7-3-8-24-9-6-22-16(24)2/h4-6,9,12-13,25H,3,7-8,10-11,14H2,1-2H3
• InChIKey: ZTAGBYDNNHTHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[3-(2-methylimidazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.532567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69416684
• LogD (pH = 7.4): 2.8668063
• Log P: 3.302751
• 摩尔折射率: 109.4048 cm^3
• 极化性: 42.90529 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.44
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5