2-[4-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)morpholin-3-yl]acetic acid

• ChemBase编号: 406560
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(cc1)NCc1sccc1C
• InChI: InChI=1S/C19H22N2O4S/c1-13-6-9-26-17(13)11-20-15-4-2-14(3-5-15)19(24)21-7-8-25-12-16(21)10-18(22)23/h2-6,9,16,20H,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: OMOXUSMWAJNHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)morpholin-3-yl]acetic acid
• 别名: [4-(4-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)morpholin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.088718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97391725
• LogD (pH = 7.4): -0.68721724
• Log P: 2.266462
• 摩尔折射率: 101.196 cm^3
• 极化性: 37.727386 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6