4-(5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)-1,4-oxazepane

• ChemBase编号: 829708
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(C2N(Cc3c(nc[nH]3)C)CCC2)cc1)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1[nH]cnc1C)N1CCOCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-14-15(21-13-20-14)12-23-7-2-4-16(23)17-5-6-18(26-17)19(24)22-8-3-10-25-11-9-22/h5-6,13,16H,2-4,7-12H2,1H3,(H,20,21)
• InChIKey: SCGMBYNLLXQDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-{1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)-1,4-oxazepane
• 别名: 4-[(5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 14.055194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96540403
• LogD (pH = 7.4): 0.9374627
• Log P: 1.222354
• 摩尔折射率: 103.334 cm^3
• 极化性: 39.202538 Å^3
• 极化表面积: 61.46 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: 0.93
• LOG S: -2.72
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4