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

• ChemBase编号: 841607
• 分子式: C32H29ClN2O3
• 平均质量: 525.03726
• 单一同位素质量: 524.18667048
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)/C=C/c1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C32H29ClN2O3/c1-37-31-18-24(10-12-30(31)38-28-19-26-7-2-3-8-27(26)20-28)22-35(21-23-14-16-34-17-15-23)32(36)13-11-25-6-4-5-9-29(25)33/h2-18,28H,19-22H2,1H3/b13-11+
• InChIKey: VHMBWWAHICNGNL-ACCUITESSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.299664
• LogD (pH = 7.4): 6.4076424
• Log P: 6.4092617
• 摩尔折射率: 151.8224 cm^3
• 极化性: 58.157875 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: 5.89
• LOG S: -7.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8