N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 522315
• 分子式: C30H33NO4
• 平均质量: 471.58732
• 单一同位素质量: 471.24095854
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1ccc(cc1)C)CC1CCCO1
• InChI: InChI=1S/C30H33NO4/c1-21-9-12-23(13-10-21)30(32)31(20-26-8-5-15-34-26)19-22-11-14-28(29(16-22)33-2)35-27-17-24-6-3-4-7-25(24)18-27/h3-4,6-7,9-14,16,26-27H,5,8,15,17-20H2,1-2H3
• InChIKey: WCGYHEGKZNQKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.725169
• LogD (pH = 7.4): 5.725169
• Log P: 5.725169
• 摩尔折射率: 138.1121 cm^3
• 极化性: 52.95813 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: 5.66
• LOG S: -7.12
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7