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

• ChemBase编号: 706536
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c2c(ccc1)CCCC2)C)C
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H23N3O3S/c1-18(22(2,20)21)11-10-16-15(19)17-14-9-5-7-12-6-3-4-8-13(12)14/h5,7,9H,3-4,6,8,10-11H2,1-2H3,(H2,16,17,19)
• InChIKey: KVPRTSHXAIYWRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2939186
• LogD (pH = 7.4): 1.2939184
• Log P: 1.2939186
• 摩尔折射率: 87.8679 cm^3
• 极化性: 33.69371 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.89
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4