N-[1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 347935
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CC(N(C(=O)C)C)CC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C18H21ClN2O3/c1-10-7-14-11(2)16(24-17(14)15(19)8-10)18(23)21-6-5-13(9-21)20(4)12(3)22/h7-8,13H,5-6,9H2,1-4H3
• InChIKey: SPGPLWAUTLPPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-{1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.174991
• LogD (pH = 7.4): 2.174991
• Log P: 2.174991
• 摩尔折射率: 93.3925 cm^3
• 极化性: 36.355476 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.49
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2