3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 779794
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC1CCOC1
• InChI: InChI=1S/C18H27N3O4S/c1-20-7-3-8-21(10-9-20)26(23,24)17-5-2-4-16(12-17)18(22)19-13-15-6-11-25-14-15/h2,4-5,12,15H,3,6-11,13-14H2,1H3,(H,19,22)
• InChIKey: WWKBHMGHAYWYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 3-(4-methyl-1,4-diazepan-1-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.006784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4951572
• LogD (pH = 7.4): -0.12250719
• Log P: 0.026799303
• 摩尔折射率: 101.4936 cm^3
• 极化性: 39.490406 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4