N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 817919
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c12C(OCCc1cccc2)CNC(=O)CSc1ncccc1
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CSc1ccccn1
• InChI: InChI=1S/C17H18N2O2S/c20-16(12-22-17-7-3-4-9-18-17)19-11-15-14-6-2-1-5-13(14)8-10-21-15/h1-7,9,15H,8,10-12H2,(H,19,20)
• InChIKey: TXYFEIQZKINXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.072534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.335936
• LogD (pH = 7.4): 2.3387482
• Log P: 2.3387842
• 摩尔折射率: 88.5605 cm^3
• 极化性: 34.220837 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.04
• LOG S: -3.23
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5