3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-N-(2-phenylethyl)morpholine-4-carboxamide

• ChemBase编号: 855537
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)NCCc2ccccc2)C(CC(=O)N2CCN(CCC2)C)COCC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1COCCN1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H32N4O3/c1-23-10-5-11-24(13-12-23)20(26)16-19-17-28-15-14-25(19)21(27)22-9-8-18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-17H2,1H3,(H,22,27)
• InChIKey: AERINOGKXMAMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-N-(2-phenylethyl)morpholine-4-carboxamide
• IUPAC传统名: 3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-N-(2-phenylethyl)morpholine-4-carboxamide
• 别名: 3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-N-(2-phenylethyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.313191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.096145
• LogD (pH = 7.4): -0.32680684
• Log P: 0.42408016
• 摩尔折射率: 109.2601 cm^3
• 极化性: 42.272278 Å^3
• 极化表面积: 65.12 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: 1.43
• LOG S: -3.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5