(1H-1,3-benzodiazol-2-ylmethyl)({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 375180
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nc2c([nH]1)cccc2)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5O3S/c1-26(14-21-24-19-6-2-3-7-20(19)25-21)12-17-11-23-22(31(28,29)15-16-8-9-16)27(17)13-18-5-4-10-30-18/h2-3,6-7,11,16,18H,4-5,8-10,12-15H2,1H3,(H,24,25)
• InChIKey: VDZOCCWLAJTRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (1H-benzimidazol-2-ylmethyl){[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 11.480394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7486982
• LogD (pH = 7.4): 1.8973352
• Log P: 1.8996615
• 摩尔折射率: 118.7704 cm^3
• 极化性: 47.98403 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.78
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9