N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-methylbenzamide

• ChemBase编号: 437878
• 分子式: C27H35NO4
• 平均质量: 437.5711
• 单一同位素质量: 437.25660861
• SMILES: C(=O)(N(Cc1cc(c(OCC2OCCCC2)cc1)OC)C1CCCC1)c1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C27H35NO4/c1-20-10-13-22(14-11-20)27(29)28(23-7-3-4-8-23)18-21-12-15-25(26(17-21)30-2)32-19-24-9-5-6-16-31-24/h10-15,17,23-24H,3-9,16,18-19H2,1-2H3
• InChIKey: WTMOKNJCOLJVPZ-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-methylbenzamide
• IUPAC传统名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-methylbenzamide
• 别名: N-cyclopentyl-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4116497
• LogD (pH = 7.4): 5.4116497
• Log P: 5.4116497
• 摩尔折射率: 126.7789 cm^3
• 极化性: 49.04274 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.21
• LOG S: -5.84
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7