N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-3-(morpholin-4-yl)benzamide

• ChemBase编号: 524457
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(N2CCOCC2)cc(C(=O)NCC2(CCNC2)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C17H25N3O4/c1-23-15-3-2-13(10-14(15)20-6-8-24-9-7-20)16(21)19-12-17(22)4-5-18-11-17/h2-3,10,18,22H,4-9,11-12H2,1H3,(H,19,21)
• InChIKey: KKSIWEDFDBHVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-3-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-3-(morpholin-4-yl)benzamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-4-methoxy-3-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.972826
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6364322
• LogD (pH = 7.4): -3.2294807
• Log P: -0.40310052
• 摩尔折射率: 91.4723 cm^3
• 极化性: 34.81014 Å^3
• 极化表面积: 83.06 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: 5
• 质子供体: 3
• Log P: -2.56
• LOG S: -0.77
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 5