N-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 693316
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1[nH]c2c(c1CCC(=O)NCC(COc1ccc(cc1)C)O)CCCC2
• Canonical SMILES: OC(COc1ccc(cc1)C)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N3O3/c1-14-6-8-16(9-7-14)26-13-15(24)12-21-20(25)11-10-19-17-4-2-3-5-18(17)22-23-19/h6-9,15,24H,2-5,10-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: SKYQTYAROCONMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.037988
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3936858
• LogD (pH = 7.4): 2.3938775
• Log P: 2.3938801
• 摩尔折射率: 101.0187 cm^3
• 极化性: 38.534657 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8