N-{5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]-2-methoxyphenyl}-2-methoxyacetamide

• ChemBase编号: 449634
• 分子式: C18H27N3O6
• 平均质量: 381.42348
• 单一同位素质量: 381.1899856
• SMILES: C(=O)(Nc1cc(NC(=O)COC)c(cc1)OC)NCC1(CO)CCOCC1
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NCC1(CO)CCOCC1
• InChI: InChI=1S/C18H27N3O6/c1-25-10-16(23)21-14-9-13(3-4-15(14)26-2)20-17(24)19-11-18(12-22)5-7-27-8-6-18/h3-4,9,22H,5-8,10-12H2,1-2H3,(H,21,23)(H2,19,20,24)
• InChIKey: VCISRMRAHOQIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]-2-methoxyphenyl}-2-methoxyacetamide
• IUPAC传统名: N-{5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]-2-methoxyphenyl}-2-methoxyacetamide
• 别名: N-(5-{[({[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}-2-methoxyphenyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.515567
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.4739796
• LogD (pH = 7.4): -0.47401083
• Log P: -0.47397918
• 摩尔折射率: 101.7403 cm^3
• 极化性: 38.012234 Å^3
• 极化表面积: 118.15 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: 6
• 质子供体: 4
• Log P: -0.4
• LOG S: -2.95
• 极化表面积: 118.15 Å^2
• 可自由旋转的化学键: 8