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

• ChemBase编号: 335100
• 分子式: C29H32N2O4S
• 平均质量: 504.64038
• 单一同位素质量: 504.20827851
• SMILES: N(C(=O)CSc1ncccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)CSc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C29H32N2O4S/c1-33-27-15-21(11-12-26(27)35-25-16-22-7-2-3-8-23(22)17-25)18-31(19-24-9-6-14-34-24)29(32)20-36-28-10-4-5-13-30-28/h2-5,7-8,10-13,15,24-25H,6,9,14,16-20H2,1H3
• InChIKey: MWXFYFZIBRLZOJ-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}-N-(oxolan-2-ylmethyl)-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2-(2-pyridinylthio)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.717518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.722969
• LogD (pH = 7.4): 4.7257805
• Log P: 4.7258167
• 摩尔折射率: 142.9624 cm^3
• 极化性: 55.413773 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -6.28
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9