N-(furan-3-ylmethyl)-N-methyl-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 816354
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NC[C@H]1NCCC1)c1cc(C(=O)N(Cc2cocc2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCN1)N(Cc1ccoc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-21(12-14-7-9-25-13-14)18(22)15-4-2-6-17(10-15)26(23,24)20-11-16-5-3-8-19-16/h2,4,6-7,9-10,13,16,19-20H,3,5,8,11-12H2,1H3/t16-/m0/s1
• InChIKey: WPHQYNLAQBGOMB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-(3-furylmethyl)-N-methyl-3-({[(2S)-pyrrolidin-2-ylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.600512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1464114
• LogD (pH = 7.4): -1.3682458
• Log P: 0.5176309
• 摩尔折射率: 99.046 cm^3
• 极化性: 38.617733 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 0.57
• LOG S: -2.44
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6