3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-cyclobutylbenzamide

• ChemBase编号: 532075
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: S(=O)(=O)(N[C@H](C(=O)N)CO)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: OC[C@@H](C(=O)N)NS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C14H19N3O5S/c15-13(19)12(8-18)17-23(21,22)11-6-1-3-9(7-11)14(20)16-10-4-2-5-10/h1,3,6-7,10,12,17-18H,2,4-5,8H2,(H2,15,19)(H,16,20)/t12-/m0/s1
• InChIKey: GTPIVKREFKXHBZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-cyclobutylbenzamide
• IUPAC传统名: 3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-cyclobutylbenzamide
• 别名: 3-({[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]amino}sulfonyl)-N-cyclobutylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.837576
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0197207
• LogD (pH = 7.4): -1.0211048
• Log P: -1.0197028
• 摩尔折射率: 82.8443 cm^3
• 极化性: 32.571625 Å^3
• 极化表面积: 138.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.44
• LOG S: -2.62
• 极化表面积: 138.59 Å^2
• 可自由旋转的化学键: 6