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

• ChemBase编号: 440937
• 分子式: C29H37NO4
• 平均质量: 463.60838
• 单一同位素质量: 463.27225867
• SMILES: C(=O)(N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1)CC1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)CC1CCCC1)CC1CCCO1
• InChI: InChI=1S/C29H37NO4/c1-32-28-15-22(12-13-27(28)34-26-17-23-9-4-5-10-24(23)18-26)19-30(20-25-11-6-14-33-25)29(31)16-21-7-2-3-8-21/h4-5,9-10,12-13,15,21,25-26H,2-3,6-8,11,14,16-20H2,1H3
• InChIKey: JBGYDROCKMEYKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.215108
• LogD (pH = 7.4): 5.2151084
• Log P: 5.2151084
• 摩尔折射率: 133.5767 cm^3
• 极化性: 52.135906 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.37
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8