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

• ChemBase编号: 453343
• 分子式: C19H25N5O3S2
• 平均质量: 435.5635
• 单一同位素质量: 435.13988169
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1cc2c(nsn2)cc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H25N5O3S2/c1-23(11-15-5-6-17-18(9-15)22-28-21-17)12-16-10-20-19(24(16)7-8-27-2)29(25,26)13-14-3-4-14/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
• InChIKey: UHDSPHWXRDKVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8409078
• LogD (pH = 7.4): 2.210794
• Log P: 2.2183015
• 摩尔折射率: 113.8041 cm^3
• 极化性: 45.20196 Å^3
• 极化表面积: 90.21 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: 1.94
• LOG S: -0.97
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9