N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide

• ChemBase编号: 345426
• 分子式: C28H33N3O5S
• 平均质量: 523.64372
• 单一同位素质量: 523.21409217
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2cc(c(OC3CCCCCC3)cc2)OC)Cc2ncccc2)cc1)N
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ccccn1
• InChI: InChI=1S/C28H33N3O5S/c1-35-27-18-21(11-16-26(27)36-24-9-4-2-3-5-10-24)19-31(20-23-8-6-7-17-30-23)28(32)22-12-14-25(15-13-22)37(29,33)34/h6-8,11-18,24H,2-5,9-10,19-20H2,1H3,(H2,29,33,34)
• InChIKey: BOOUCLDKNSWODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[4-(cycloheptyloxy)-3-methoxybenzyl]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.940461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1008377
• LogD (pH = 7.4): 4.1171775
• Log P: 4.118511
• 摩尔折射率: 142.1754 cm^3
• 极化性: 55.766212 Å^3
• 极化表面积: 111.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.7
• 极化表面积: 111.82 Å^2
• 可自由旋转的化学键: 8