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

• ChemBase编号: 833778
• 分子式: C32H29FN2O3
• 平均质量: 508.5826632
• 单一同位素质量: 508.21622102
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C32H29FN2O3/c1-37-31-18-25(9-11-30(31)38-29-19-26-6-2-3-7-27(26)20-29)22-35(21-24-13-15-34-16-14-24)32(36)12-10-23-5-4-8-28(33)17-23/h2-18,29H,19-22H2,1H3/b12-10+
• InChIKey: SSVATDBNXMFZQE-ZRDIBKRKSA-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}-3-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-3-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• 别名: (2E)-N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-3-(3-fluorophenyl)-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): 5.838321
• LogD (pH = 7.4): 5.9462996
• Log P: 5.947919
• 摩尔折射率: 147.234 cm^3
• 极化性: 55.935917 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: 5.32
• LOG S: -7.68
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8