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

• ChemBase编号: 467972
• 分子式: C30H33NO5
• 平均质量: 487.58672
• 单一同位素质量: 487.23587316
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C30H33NO5/c1-33-27-12-6-5-11-26(27)30(32)31(20-24-10-7-15-35-24)19-21-13-14-28(29(16-21)34-2)36-25-17-22-8-3-4-9-23(22)18-25/h3-6,8-9,11-14,16,24-25H,7,10,15,17-20H2,1-2H3
• InChIKey: HOJGGQIVJQFCHO-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}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0540767
• LogD (pH = 7.4): 5.0540767
• Log P: 5.0540767
• 摩尔折射率: 139.5341 cm^3
• 极化性: 53.709763 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 5.38
• LOG S: -6.17
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7