N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 397164
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)CCn1ccc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O4/c1-19-7-11-29(27-19)12-8-25(30)28(17-21-4-3-10-26-15-21)16-20-5-6-23(24(14-20)31-2)33-22-9-13-32-18-22/h3-7,10-11,14-15,22H,8-9,12-13,16-18H2,1-2H3
• InChIKey: ZXFPHYCEOJOHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-(3-methylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6317021
• LogD (pH = 7.4): 1.7040162
• Log P: 1.7050393
• 摩尔折射率: 135.5573 cm^3
• 极化性: 48.13174 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.76
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9