{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine

• ChemBase编号: 386701
• 分子式: C21H29N3O5S
• 平均质量: 435.53706
• 单一同位素质量: 435.18279204
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1Oc2c(OC1)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H29N3O5S/c1-23(13-18-14-28-19-5-3-4-6-20(19)29-18)12-17-11-22-21(24(17)9-10-27-2)30(25,26)15-16-7-8-16/h3-6,11,16,18H,7-10,12-15H2,1-2H3
• InChIKey: NTFXQZIYTUQSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4496768
• LogD (pH = 7.4): 1.7200104
• Log P: 1.7248198
• 摩尔折射率: 113.4257 cm^3
• 极化性: 45.06639 Å^3
• 极化表面积: 82.89 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: 8
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 9