N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase编号: 313581
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: O1c2c(CC(C1)CNC(=O)CSCCN1CCCC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CSCCN1CCCC1
• InChI: InChI=1S/C18H26N2O2S/c21-18(14-23-10-9-20-7-3-4-8-20)19-12-15-11-16-5-1-2-6-17(16)22-13-15/h1-2,5-6,15H,3-4,7-14H2,(H,19,21)
• InChIKey: AOVYLELITVPSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(2-pyrrolidin-1-ylethyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.638885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3706707
• LogD (pH = 7.4): 0.2781468
• Log P: 1.7601787
• 摩尔折射率: 96.0781 cm^3
• 极化性: 37.443146 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.98
• LOG S: -4.18
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7