N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[(2-hydroxyethyl)sulfanyl]benzamide

• ChemBase编号: 787345
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H21NO3S/c21-9-10-24-17-7-5-15(6-8-17)19(22)20-12-14-11-16-3-1-2-4-18(16)23-13-14/h1-8,14,21H,9-13H2,(H,20,22)
• InChIKey: LCNGRBRIVHYTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[(2-hydroxyethyl)sulfanyl]benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[(2-hydroxyethyl)sulfanyl]benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-[(2-hydroxyethyl)thio]benzamide

理论计算性质

JChem

• Acid pKa: 14.772024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5144513
• LogD (pH = 7.4): 2.5144515
• Log P: 2.5144515
• 摩尔折射率: 97.7595 cm^3
• 极化性: 37.411774 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6