4-methyl-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 425498
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-21-7-2-8-23(10-9-21)19(25)20-16-3-5-17(6-4-16)27-15-18(24)22-11-13-26-14-12-22/h3-6H,2,7-15H2,1H3,(H,20,25)
• InChIKey: WULTVTGQFHXFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 4-methyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5164568
• LogD (pH = 7.4): -0.74979603
• Log P: -0.025936792
• 摩尔折射率: 103.5445 cm^3
• 极化性: 39.28164 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4