2-(2,5-dimethylphenoxy)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

• ChemBase编号: 720467
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H27N3O2/c1-13-8-9-14(2)19(12-13)25-15(3)20(24)21-11-10-18-16-6-4-5-7-17(16)22-23-18/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: OYDWLJBHYSBWPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6398058
• LogD (pH = 7.4): 3.6406753
• Log P: 3.6406865
• 摩尔折射率: 100.0023 cm^3
• 极化性: 37.82929 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.43
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6