2-[(2-{cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 474998
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C18H20N2O3S/c1-12-8-9-24-16(12)11-20(13-6-7-13)18(23)14-4-2-3-5-15(14)19-10-17(21)22/h2-5,8-9,13,19H,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: ZIQJFCATCYPZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({cyclopropyl[(3-methyl-2-thienyl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 4.574974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5144203
• LogD (pH = 7.4): 0.7411004
• Log P: 3.4883401
• 摩尔折射率: 94.9631 cm^3
• 极化性: 35.17117 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.07
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7