3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 321348
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c12cc(SCCC(=O)NCC3CN(CC3)CC=C)ccc1OCCO2
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N2O3S/c1-2-7-21-8-5-15(14-21)13-20-19(22)6-11-25-16-3-4-17-18(12-16)24-10-9-23-17/h2-4,12,15H,1,5-11,13-14H2,(H,20,22)
• InChIKey: JCXDMDVQMREJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: N-[(1-allylpyrrolidin-3-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.420816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0805757
• LogD (pH = 7.4): 0.6189424
• Log P: 1.9581918
• 摩尔折射率: 102.0584 cm^3
• 极化性: 39.700718 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8