3-{2-[3-(cyclopentylcarbamoyl)propanamido]ethoxy}benzoic acid

• ChemBase编号: 459440
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(c1cc(OCCNC(=O)CCC(=O)NC2CCCC2)ccc1)O
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c21-16(8-9-17(22)20-14-5-1-2-6-14)19-10-11-25-15-7-3-4-13(12-15)18(23)24/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: XWSBFGUOEZEACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(cyclopentylcarbamoyl)propanamido]ethoxy}benzoic acid
• IUPAC传统名: 3-{2-[3-(cyclopentylcarbamoyl)propanamido]ethoxy}benzoic acid
• 别名: 3-(2-{[4-(cyclopentylamino)-4-oxobutanoyl]amino}ethoxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8382502
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.57394695
• LogD (pH = 7.4): -2.1530814
• Log P: 1.0913184
• 摩尔折射率: 91.1964 cm^3
• 极化性: 35.337006 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.64
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 9