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

• ChemBase编号: 451133
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nc2c([nH]1)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H27N5O3S/c1-24(13-19-22-17-5-3-4-6-18(17)23-19)12-16-11-21-20(25(16)9-10-28-2)29(26,27)14-15-7-8-15/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: RAJAFLXJLRSIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: (1H-benzimidazol-2-ylmethyl){[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-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): 1.2831109
• LogD (pH = 7.4): 1.4317702
• Log P: 1.434097
• 摩尔折射率: 111.5592 cm^3
• 极化性: 45.030087 Å^3
• 极化表面积: 93.11 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: 1
• Log P: 1.53
• LOG S: -2.42
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9