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

• ChemBase编号: 397471
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)Cn1cccn1)CC1CCCO1
• InChI: InChI=1S/C23H31N3O5/c1-23(15-29-16-23)17-31-21-11-18(6-7-20(21)28-2)12-25(13-19-5-3-10-30-19)22(27)14-26-9-4-8-24-26/h4,6-9,11,19H,3,5,10,12-17H2,1-2H3
• InChIKey: MARCUQXNNGRECL-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)-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-2-(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): 1.5695713
• LogD (pH = 7.4): 1.5696822
• Log P: 1.5696836
• 摩尔折射率: 126.6369 cm^3
• 极化性: 45.030518 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: 1.72
• LOG S: -2.47
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 9