N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)azetidine-1-carboxamide

• ChemBase编号: 758407
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)Nc2cc(C(=O)NC3CC3)ccc2OC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC1c1ccc(cc1)F)C(=O)NC1CC1
• InChI: InChI=1S/C21H22FN3O3/c1-28-19-9-4-14(20(26)23-16-7-8-16)12-17(19)24-21(27)25-11-10-18(25)13-2-5-15(22)6-3-13/h2-6,9,12,16,18H,7-8,10-11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: KEXVHVJGRNNVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)azetidine-1-carboxamide
• IUPAC传统名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)azetidine-1-carboxamide
• 别名: N-{5-[(cyclopropylamino)carbonyl]-2-methoxyphenyl}-2-(4-fluorophenyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.665977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5223489
• LogD (pH = 7.4): 2.522327
• Log P: 2.5223494
• 摩尔折射率: 104.4362 cm^3
• 极化性: 38.737743 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5