N-(3-methoxypropyl)-N-methyl-3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]benzamide

• ChemBase编号: 622891
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1C(C=CC1)CCC)c1cc(C(=O)N(CCCOC)C)ccc1
• Canonical SMILES: CCCC1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)N(CCCOC)C
• InChI: InChI=1S/C19H28N2O4S/c1-4-8-17-10-6-13-21(17)26(23,24)18-11-5-9-16(15-18)19(22)20(2)12-7-14-25-3/h5-6,9-11,15,17H,4,7-8,12-14H2,1-3H3
• InChIKey: JPRFCKXALRPEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-methyl-3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(3-methoxypropyl)-N-methyl-3-(2-propyl-2,5-dihydropyrrol-1-ylsulfonyl)benzamide
• 别名: N-(3-methoxypropyl)-N-methyl-3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.076962
• LogD (pH = 7.4): 2.0769622
• Log P: 2.0769622
• 摩尔折射率: 104.6834 cm^3
• 极化性: 40.27006 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.76
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8