3-(1,4-oxazepane-4-sulfonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 447741
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCCN2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCCC1)NCCN1CCCC1
• InChI: InChI=1S/C18H27N3O4S/c22-18(19-7-11-20-8-1-2-9-20)16-5-3-6-17(15-16)26(23,24)21-10-4-13-25-14-12-21/h3,5-6,15H,1-2,4,7-14H2,(H,19,22)
• InChIKey: CVKHJWJXIJXNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-oxazepane-4-sulfonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(1,4-oxazepane-4-sulfonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 3-(1,4-oxazepan-4-ylsulfonyl)-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.99396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.289245
• LogD (pH = 7.4): -0.5152318
• Log P: 0.36684635
• 摩尔折射率: 101.4844 cm^3
• 极化性: 39.49039 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.63
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5