3-methyl-1-{4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]phenyl}urea

• ChemBase编号: 666791
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(NCC1Cc2c(OCC1)cccc2)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O4S/c1-20-19(23)22-16-6-8-17(9-7-16)27(24,25)21-13-14-10-11-26-18-5-3-2-4-15(18)12-14/h2-9,14,21H,10-13H2,1H3,(H2,20,22,23)
• InChIKey: CXSVBUKPMVMJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]phenyl}urea
• IUPAC传统名: 3-methyl-1-{4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]phenyl}urea
• 别名: 4-{[(methylamino)carbonyl]amino}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.195668
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1222575
• LogD (pH = 7.4): 2.1216497
• Log P: 2.122265
• 摩尔折射率: 104.7208 cm^3
• 极化性: 40.388447 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.88
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4