N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(5-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 399036
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: n1(CC(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)nccc1C
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)Cn1nccc1C)CC1CCCO1
• InChI: InChI=1S/C24H33N3O5/c1-18-8-9-25-27(18)14-23(28)26(13-20-5-4-10-31-20)12-19-6-7-21(29-3)22(11-19)32-17-24(2)15-30-16-24/h6-9,11,20H,4-5,10,12-17H2,1-3H3
• InChIKey: MBKUQFYQLOHVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(5-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(5-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-2-(5-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7689221
• LogD (pH = 7.4): 1.7692409
• Log P: 1.7692449
• 摩尔折射率: 131.7866 cm^3
• 极化性: 46.78928 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.06
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 9