(2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 512911
• 分子式: C30H28N2O3S
• 平均质量: 496.61992
• 单一同位素质量: 496.18206377
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)/C=C/c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C30H28N2O3S/c1-34-29-17-23(8-10-28(29)35-26-18-24-5-2-3-6-25(24)19-26)21-32(20-22-12-14-31-15-13-22)30(33)11-9-27-7-4-16-36-27/h2-17,26H,18-21H2,1H3/b11-9+
• InChIKey: DXASVHBOEYUVNH-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(4-pyridinylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6085005
• LogD (pH = 7.4): 5.716479
• Log P: 5.718098
• 摩尔折射率: 143.9075 cm^3
• 极化性: 54.94037 Å^3
• 极化表面积: 51.66 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: 4.82
• LOG S: -7.19
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8