N-(2-methyl-3-{methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}phenyl)oxolane-2-carboxamide

• ChemBase编号: 694245
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1c(c(NC(=O)C2OCCC2)ccc1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1C)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-14(19(24)22(3)13(2)18-20-9-11-26-18)6-4-7-15(12)21-17(23)16-8-5-10-25-16/h4,6-7,9,11,13,16H,5,8,10H2,1-3H3,(H,21,23)
• InChIKey: LKQGZFJJDQCVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-3-{methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}phenyl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-methyl-3-{methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}phenyl)oxolane-2-carboxamide
• 别名: N-[2-methyl-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}carbonyl)phenyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.728251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4910316
• LogD (pH = 7.4): 2.4911947
• Log P: 2.4911988
• 摩尔折射率: 102.2156 cm^3
• 极化性: 38.229057 Å^3
• 极化表面积: 71.53 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: 1.03
• LOG S: -4.02
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5