3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 589468
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: C=CCN(C(=O)CCSc1ccc2c(c1)OCCO2)Cc1ccccn1
• InChI: InChI=1S/C20H22N2O3S/c1-2-10-22(15-16-5-3-4-9-21-16)20(23)8-13-26-17-6-7-18-19(14-17)25-12-11-24-18/h2-7,9,14H,1,8,10-13,15H2
• InChIKey: OAYFCKFYIXZSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-allyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6680727
• LogD (pH = 7.4): 2.685518
• Log P: 2.6857455
• 摩尔折射率: 103.3193 cm^3
• 极化性: 40.228977 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8