methyl 3-{[(1R)-1-carbamoylethyl]carbamoyl}-5-(cyclobutylmethoxy)benzoate

• ChemBase编号: 534580
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N[C@@H](C(=O)N)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N[C@@H](C(=O)N)C
• InChI: InChI=1S/C17H22N2O5/c1-10(15(18)20)19-16(21)12-6-13(17(22)23-2)8-14(7-12)24-9-11-4-3-5-11/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,20)(H,19,21)/t10-/m1/s1
• InChIKey: NIXJXAFPGSFJBB-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1R)-1-carbamoylethyl]carbamoyl}-5-(cyclobutylmethoxy)benzoate
• IUPAC传统名: methyl 3-{[(1R)-1-carbamoylethyl]carbamoyl}-5-(cyclobutylmethoxy)benzoate
• 别名: methyl 3-({[(1R)-2-amino-1-methyl-2-oxoethyl]amino}carbonyl)-5-(cyclobutylmethoxy)benzoate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.87583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3583187
• LogD (pH = 7.4): 1.3583187
• Log P: 1.3583188
• 摩尔折射率: 87.4653 cm^3
• 极化性: 33.53988 Å^3
• 极化表面积: 107.72 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: 1.81
• LOG S: -3.18
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 8