N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 543551
• 分子式: C30H35N5O3
• 平均质量: 513.6306
• 单一同位素质量: 513.27399001
• SMILES: n1(nc(cc1C)C)CCNC(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C30H35N5O3/c1-21-17-27(26-6-4-5-7-28(26)32-21)24-8-9-29(25(18-24)19-34-12-14-37-15-13-34)38-20-30(36)31-10-11-35-23(3)16-22(2)33-35/h4-9,16-18H,10-15,19-20H2,1-3H3,(H,31,36)
• InChIKey: AAUCMRARIXGHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.108114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6328459
• LogD (pH = 7.4): 2.8662372
• Log P: 2.9299502
• 摩尔折射率: 159.3245 cm^3
• 极化性: 59.552277 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.69
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9