N-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 793359
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(csc1C)CN(C(=O)COc1ccc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-4-16(21)19-13-5-7-15(8-6-13)23-10-17(22)20(3)9-14-11-24-12(2)18-14/h5-8,11H,4,9-10H2,1-3H3,(H,19,21)
• InChIKey: QQCNKCZNWQAKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.760375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4590337
• LogD (pH = 7.4): 1.4600037
• Log P: 1.4600161
• 摩尔折射率: 93.4508 cm^3
• 极化性: 35.466957 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7