N-cyclopentyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 530619
• 分子式: C27H29N3O5S
• 平均质量: 507.60126
• 单一同位素质量: 507.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1cc2c(OCCO2)cc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)Nc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C27H29N3O5S/c31-27(29-21-6-4-5-7-21)20-15-23(28-18-19-10-11-25-26(14-19)35-13-12-34-25)17-24(16-20)36(32,33)30-22-8-2-1-3-9-22/h1-3,8-11,14-17,21,28,30H,4-7,12-13,18H2,(H,29,31)
• InChIKey: BMVZUGWPFAAPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: N-cyclopentyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-N-cyclopentyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 7.6792364
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5976882
• LogD (pH = 7.4): 3.4421206
• Log P: 3.6003132
• 摩尔折射率: 139.0423 cm^3
• 极化性: 53.394512 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.32
• LOG S: -6.46
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7