2-({3-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 518967
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N(C(=O)c1cc(NCC(=O)O)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N3O4/c24-19(25)12-22-16-7-3-5-15(11-16)20(26)23(14-18-8-4-10-27-18)13-17-6-1-2-9-21-17/h1-3,5-7,9,11,18,22H,4,8,10,12-14H2,(H,24,25)
• InChIKey: JKTDRWXNEQGJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.315687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55983746
• LogD (pH = 7.4): -2.0392005
• Log P: 0.118274875
• 摩尔折射率: 101.3964 cm^3
• 极化性: 38.230293 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.91
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8