methyl 3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]-4-methoxybenzoate

• ChemBase编号: 645225
• 分子式: C18H26N2O6
• 平均质量: 366.40884
• 单一同位素质量: 366.17908656
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1OC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cc(ccc1OC)C(=O)OC)C
• InChI: InChI=1S/C18H26N2O6/c1-20(11-18(12-21)6-8-26-9-7-18)17(23)19-14-10-13(16(22)25-3)4-5-15(14)24-2/h4-5,10,21H,6-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: ODYODMYPIGZWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]-4-methoxybenzoate
• IUPAC传统名: methyl 3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]-4-methoxybenzoate
• 别名: methyl 3-({[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]carbonyl}amino)-4-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 11.691933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68958473
• LogD (pH = 7.4): 0.68956393
• Log P: 0.68958503
• 摩尔折射率: 97.3459 cm^3
• 极化性: 36.839577 Å^3
• 极化表面积: 97.33 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.7
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 7