2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 824030
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)C)CCN(C(c2cc(C(=O)NCCCC)ccc2)C(=O)O)CCC1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-3-4-9-21-19(25)17-8-5-7-16(14-17)18(20(26)27)23-11-6-10-22(12-13-23)15(2)24/h5,7-8,14,18H,3-4,6,9-13H2,1-2H3,(H,21,25)(H,26,27)
• InChIKey: NQCRHUWTEIEOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)[3-(butylcarbamoyl)phenyl]acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl){3-[(butylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2803143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5709641
• LogD (pH = 7.4): -1.6755811
• Log P: -1.569926
• 摩尔折射率: 103.466 cm^3
• 极化性: 39.63695 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -5.5
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7