{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 489459
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1c2c(ccc1)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H29N3O3S/c1-25(15-20-8-5-7-19-6-3-4-9-22(19)20)16-21-14-24-23(26(21)12-13-29-2)30(27,28)17-18-10-11-18/h3-9,14,18H,10-13,15-17H2,1-2H3
• InChIKey: VERNFLJRDXHSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.199633
• LogD (pH = 7.4): 3.0308373
• Log P: 3.0641491
• 摩尔折射率: 119.7719 cm^3
• 极化性: 48.21577 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9