N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 464177
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: C(=O)(N(Cc1cc(c(OCC2OCCCC2)cc1)OC)C1CCCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1ccc(cc1)n1cccn1)C1CCCC1
• InChI: InChI=1S/C29H35N3O4/c1-34-28-19-22(10-15-27(28)36-21-26-9-4-5-18-35-26)20-31(24-7-2-3-8-24)29(33)23-11-13-25(14-12-23)32-17-6-16-30-32/h6,10-17,19,24,26H,2-5,7-9,18,20-21H2,1H3
• InChIKey: KZMPYRGHVMKFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-cyclopentyl-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9839897
• LogD (pH = 7.4): 4.984046
• Log P: 4.984047
• 摩尔折射率: 140.0994 cm^3
• 极化性: 54.35579 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.24
• LOG S: -6.43
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8