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

• ChemBase编号: 651777
• 分子式: C29H28N2O3S
• 平均质量: 484.60922
• 单一同位素质量: 484.18206377
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1sccc1C)Cc1ccncc1
• InChI: InChI=1S/C29H28N2O3S/c1-20-11-14-35-28(20)29(32)31(18-21-9-12-30-13-10-21)19-22-7-8-26(27(15-22)33-2)34-25-16-23-5-3-4-6-24(23)17-25/h3-15,25H,16-19H2,1-2H3
• InChIKey: BKJXJTWZLJLYDO-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-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-3-methyl-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.616665
• LogD (pH = 7.4): 5.7246428
• Log P: 5.726262
• 摩尔折射率: 139.203 cm^3
• 极化性: 52.97745 Å^3
• 极化表面积: 51.66 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: 4.36
• LOG S: -7.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7