N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 495615
• 分子式: C31H35NO6
• 平均质量: 517.6127
• 单一同位素质量: 517.24643785
• SMILES: C(=O)(N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1cc(OC)cc(c1)OC)CC1CCCO1
• InChI: InChI=1S/C31H35NO6/c1-34-26-16-24(17-27(18-26)35-2)31(33)32(20-25-9-6-12-37-25)19-21-10-11-29(30(13-21)36-3)38-28-14-22-7-4-5-8-23(22)15-28/h4-5,7-8,10-11,13,16-18,25,28H,6,9,12,14-15,19-20H2,1-3H3
• InChIKey: KEUPDYZQYSRJON-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}-3,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-3,5-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.896405
• LogD (pH = 7.4): 4.896405
• Log P: 4.896405
• 摩尔折射率: 145.9973 cm^3
• 极化性: 56.228573 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.4
• LOG S: -6.61
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 7