N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 530335
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-14-6-7-15(12-16(14)20-17(24)13-21(2)3)19-18(25)23-9-5-8-22(4)10-11-23/h6-7,12H,5,8-11,13H2,1-4H3,(H,19,25)(H,20,24)
• InChIKey: KSEMGJTWQZICLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide
• 别名: N-{3-[(N,N-dimethylglycyl)amino]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2755265
• LogD (pH = 7.4): -0.04123186
• Log P: 0.8744723
• 摩尔折射率: 103.6398 cm^3
• 极化性: 38.203617 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.127528

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.34
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4