methyl 3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]amino}benzoate

• ChemBase编号: 545668
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N3O4/c1-26-19(24)15-6-4-8-16(12-15)22-20(25)23(14-18-9-5-11-27-18)13-17-7-2-3-10-21-17/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,22,25)
• InChIKey: NETTXWMOHLLHBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.953495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.317469
• LogD (pH = 7.4): 2.3348734
• Log P: 2.3351014
• 摩尔折射率: 101.6046 cm^3
• 极化性: 38.64654 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.99
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7