methyl 3-(2-methoxybenzamido)-5-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}benzoate

• ChemBase编号: 793041
• 分子式: C22H21N3O5S
• 平均质量: 439.48424
• 单一同位素质量: 439.12019179
• SMILES: c1(nc(sc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(OC)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2csc(n2)C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H21N3O5S/c1-13-24-18(12-31-13)21(27)23-11-14-8-15(22(28)30-3)10-16(9-14)25-20(26)17-6-4-5-7-19(17)29-2/h4-10,12H,11H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: YCAGMJQTNYKRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxybenzamido)-5-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-methoxybenzamido)-5-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(2-methoxybenzoyl)amino]-5-({[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.143578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8774304
• LogD (pH = 7.4): 2.8774261
• Log P: 2.8774335
• 摩尔折射率: 117.9448 cm^3
• 极化性: 43.762108 Å^3
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.76
• LOG S: -6.21
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 6