7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 771982
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)c3nocc3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C19H23N3O5S/c1-26-13-16-3-2-8-22(16)28(24,25)17-5-4-14-6-9-21(12-15(14)11-17)19(23)18-7-10-27-20-18/h4-5,7,10-11,16H,2-3,6,8-9,12-13H2,1H3
• InChIKey: VFERLSXONHGTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(isoxazol-3-ylcarbonyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2579675
• LogD (pH = 7.4): 1.2579675
• Log P: 1.2579675
• 摩尔折射率: 104.128 cm^3
• 极化性: 39.927803 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.52
• LOG S: -3.02
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4