N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 466587
• 分子式: C25H24FN3O4S2
• 平均质量: 513.6041632
• 单一同位素质量: 513.11922648
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(CC1OCCC1)Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(S(=O)(=O)c1cccc2c1nsn2)CC1CCCO1
• InChI: InChI=1S/C25H24FN3O4S2/c26-20-5-1-4-19(14-20)17-33-21-11-9-18(10-12-21)15-29(16-22-6-3-13-32-22)35(30,31)24-8-2-7-23-25(24)28-34-27-23/h1-2,4-5,7-12,14,22H,3,6,13,15-17H2
• InChIKey: KAIVYCOMBTZNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: 5.83
• LOG S: -4.49
• 极化表面积: 81.62 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.022824
• LogD (pH = 7.4): 5.022824
• Log P: 5.022824
• 摩尔折射率: 132.6512 cm^3
• 极化性: 52.480553 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 8