5-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 535197
• 分子式: C20H21ClN2O2S
• 平均质量: 388.91094
• 单一同位素质量: 388.1012266
• SMILES: s1c(C2N(CC3=Cc4c(OC3)ccc(c4)Cl)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C20H21ClN2O2S/c1-22-20(24)19-7-6-18(26-19)16-3-2-8-23(16)11-13-9-14-10-15(21)4-5-17(14)25-12-13/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,22,24)
• InChIKey: YIZMRZKWKPLJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[(6-chloro-2H-chromen-3-yl)methyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.845419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5995935
• LogD (pH = 7.4): 3.2991226
• Log P: 3.7617736
• 摩尔折射率: 106.4556 cm^3
• 极化性: 40.445484 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4