1-[(4-phenyloxan-4-yl)methyl]-3-(3-sulfamoylphenyl)urea

• ChemBase编号: 464594
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC2(c3ccccc3)CCOCC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c20-27(24,25)17-8-4-7-16(13-17)22-18(23)21-14-19(9-11-26-12-10-19)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H2,20,24,25)(H2,21,22,23)
• InChIKey: QXHLPONHEDZISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-phenyloxan-4-yl)methyl]-3-(3-sulfamoylphenyl)urea
• IUPAC传统名: 1-[(4-phenyloxan-4-yl)methyl]-3-(3-sulfamoylphenyl)urea
• 别名: 3-[({[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074664
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6406989
• LogD (pH = 7.4): 1.6398962
• Log P: 1.6407092
• 摩尔折射率: 104.4389 cm^3
• 极化性: 40.4043 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -3.02
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5