1-[2-(4-sulfamoylphenyl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 596432
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)Nc1c2c(ccc1)CCCC2)N
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O3S/c20-26(24,25)16-10-8-14(9-11-16)12-13-21-19(23)22-18-7-3-5-15-4-1-2-6-17(15)18/h3,5,7-11H,1-2,4,6,12-13H2,(H2,20,24,25)(H2,21,22,23)
• InChIKey: AZRLYVNGQBBRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-sulfamoylphenyl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 1-[2-(4-sulfamoylphenyl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: 4-(2-{[(5,6,7,8-tetrahydronaphthalen-1-ylamino)carbonyl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.223662
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1724987
• LogD (pH = 7.4): 3.171929
• Log P: 3.172506
• 摩尔折射率: 103.5021 cm^3
• 极化性: 39.539616 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5