{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine

• ChemBase编号: 365344
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1occc1)CC#C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1ccco1)CC#C
• InChI: InChI=1S/C22H31N3O4S/c1-3-12-24(18-20-9-8-14-29-20)17-19-16-23-22(25(19)13-15-28-2)30(26,27)21-10-6-4-5-7-11-21/h1,8-9,14,16,21H,4-7,10-13,15,17-18H2,2H3
• InChIKey: FLSBWNNDISDMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-(2-furylmethyl)-2-propyn-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9412918
• LogD (pH = 7.4): 2.977965
• Log P: 2.9784532
• 摩尔折射率: 116.883 cm^3
• 极化性: 45.711605 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.5
• LOG S: -1.91
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 10