2-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide

• ChemBase编号: 692061
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H27N3O3/c20-18(23)14-25-17-8-3-5-15(13-17)19(24)22-10-4-9-21(11-12-22)16-6-1-2-7-16/h3,5,8,13,16H,1-2,4,6-7,9-12,14H2,(H2,20,23)
• InChIKey: RXVHVSQGLPNICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide
• 别名: 2-{3-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.112022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0673587
• LogD (pH = 7.4): -0.4075099
• Log P: 1.0463889
• 摩尔折射率: 96.6285 cm^3
• 极化性: 37.220173 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.92
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5