methyl 2-[methyl({3-[(3-methyl-1,2-thiazol-5-yl)carbamoyl]phenyl}methyl)amino]acetate

• ChemBase编号: 753079
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(NC(=O)c2cc(CN(CC(=O)OC)C)ccc2)cc(ns1)C
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1snc(c1)C)C
• InChI: InChI=1S/C16H19N3O3S/c1-11-7-14(23-18-11)17-16(21)13-6-4-5-12(8-13)9-19(2)10-15(20)22-3/h4-8H,9-10H2,1-3H3,(H,17,21)
• InChIKey: QBVGTKFYUWLNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({3-[(3-methyl-1,2-thiazol-5-yl)carbamoyl]phenyl}methyl)amino]acetate
• IUPAC传统名: methyl 2-[methyl({3-[(3-methyl-1,2-thiazol-5-yl)carbamoyl]phenyl}methyl)amino]acetate
• 别名: methyl [methyl(3-{[(3-methylisothiazol-5-yl)amino]carbonyl}benzyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 12.441973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4716803
• LogD (pH = 7.4): 1.888382
• Log P: 1.8973844
• 摩尔折射率: 90.6803 cm^3
• 极化性: 34.019516 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7