N-{2-[5-methyl-4-({methyl[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase编号: 824903
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(N(CCC2)C)cc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1ccsc1)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H30N4O2S/c1-19-25(17-31(2)16-20-10-11-26-21(15-20)7-6-13-32(26)3)30-28(34-19)23-8-4-5-9-24(23)29-27(33)22-12-14-35-18-22/h4-5,8-12,14-15,18H,6-7,13,16-17H2,1-3H3,(H,29,33)
• InChIKey: MGHZJWOMCXUJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-4-({methyl[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[5-methyl-4-({methyl[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• 别名: N-{2-[5-methyl-4-({methyl[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.923127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2763708
• LogD (pH = 7.4): 4.966757
• Log P: 5.3516383
• 摩尔折射率: 154.6303 cm^3
• 极化性: 53.964016 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.34
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7