N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 622325
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: N1C(Cc2sccc2)(CCC(=O)NCC2c3c(CCO2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O3S/c25-20(23-15-19-18-6-2-1-4-16(18)9-12-27-19)7-10-22(11-8-21(26)24-22)14-17-5-3-13-28-17/h1-6,13,19H,7-12,14-15H2,(H,23,25)(H,24,26)
• InChIKey: QLUVOVSJZSVHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.012063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5274858
• LogD (pH = 7.4): 2.527486
• Log P: 2.527486
• 摩尔折射率: 109.0794 cm^3
• 极化性: 42.25081 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.19
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7