N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 355751
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)CCn1ccc(n1)C)CC1CCCO1
• InChI: InChI=1S/C25H31N3O5/c1-19-9-11-28(26-19)12-10-25(29)27(17-21-5-3-13-31-21)16-20-7-8-23(30-2)24(15-20)33-18-22-6-4-14-32-22/h4,6-9,11,14-15,21H,3,5,10,12-13,16-18H2,1-2H3
• InChIKey: CMNADMDRYHYWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.499246
• LogD (pH = 7.4): 2.5003073
• Log P: 2.500321
• 摩尔折射率: 134.7497 cm^3
• 极化性: 47.750282 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.36
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 10