3-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-N-[(2S)-oxolan-2-ylmethyl]benzamide

• ChemBase编号: 612225
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1CCC(=O)NCC1)c1cc(C(=O)NC[C@H]2OCCC2)ccc1
• Canonical SMILES: O=C1NCCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H23N3O5S/c21-16-6-8-20(9-7-18-16)26(23,24)15-5-1-3-13(11-15)17(22)19-12-14-4-2-10-25-14/h1,3,5,11,14H,2,4,6-10,12H2,(H,18,21)(H,19,22)/t14-/m0/s1
• InChIKey: ADDKZAOMJMXTCS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-N-[(2S)-oxolan-2-ylmethyl]benzamide
• IUPAC传统名: 3-(5-oxo-1,4-diazepan-1-ylsulfonyl)-N-[(2S)-oxolan-2-ylmethyl]benzamide
• 别名: 3-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.254675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5202615
• LogD (pH = 7.4): -0.5202619
• Log P: -0.52026135
• 摩尔折射率: 95.773 cm^3
• 极化性: 37.406097 Å^3
• 极化表面积: 104.81 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: 2
• Log P: -1.1
• LOG S: -2.35
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4