3-methyl-N-{3-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]phenyl}benzamide

• ChemBase编号: 517291
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1cc(NC(=O)CN2CCN(CCC2)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-6-3-7-18(14-17)22(28)24-20-9-4-8-19(15-20)23-21(27)16-26-11-5-10-25(2)12-13-26/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: GXSVPYBABPOMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{3-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]phenyl}benzamide
• IUPAC传统名: 3-methyl-N-{3-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]phenyl}benzamide
• 别名: 3-methyl-N-(3-{[(4-methyl-1,4-diazepan-1-yl)acetyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.177677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3485118
• LogD (pH = 7.4): 1.3883823
• Log P: 2.6148403
• 摩尔折射率: 115.8402 cm^3
• 极化性: 42.95618 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5