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

• ChemBase编号: 816636
• 分子式: C31H39N3O5
• 平均质量: 533.65846
• 单一同位素质量: 533.28897136
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)cc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)CC1CCCO1
• InChI: InChI=1S/C31H39N3O5/c1-22-14-23(2)34(32-22)17-24-7-10-26(11-8-24)30(35)33(18-27-6-5-13-38-27)16-25-9-12-28(36-4)29(15-25)39-21-31(3)19-37-20-31/h7-12,14-15,27H,5-6,13,16-21H2,1-4H3
• InChIKey: MXJGOYJUJAHRDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -6.11
• 极化表面积: 75.05 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8019197
• LogD (pH = 7.4): 3.804653
• Log P: 3.8046877
• 摩尔折射率: 162.1623 cm^3
• 极化性: 57.821354 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 11