N-(cyclopropylmethyl)-3-{methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 590397
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N(CC1CN(C(=O)C1)C)C)c1cc(C(=O)NCC2CC2)ccc1
• Canonical SMILES: O=C1CC(CN1C)CN(S(=O)(=O)c1cccc(c1)C(=O)NCC1CC1)C
• InChI: InChI=1S/C18H25N3O4S/c1-20-11-14(8-17(20)22)12-21(2)26(24,25)16-5-3-4-15(9-16)18(23)19-10-13-6-7-13/h3-5,9,13-14H,6-8,10-12H2,1-2H3,(H,19,23)
• InChIKey: FWDHNIGASVPMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-{methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-{methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-(cyclopropylmethyl)-3-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.00877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014016882
• LogD (pH = 7.4): 0.014017025
• Log P: 0.014017123
• 摩尔折射率: 99.1212 cm^3
• 极化性: 38.50192 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.7
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6