N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 597488
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)C2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C19H28N2O2/c1-15-4-2-3-5-18(15)14-21-9-6-16(13-21)12-20-19(22)17-7-10-23-11-8-17/h2-5,16-17H,6-14H2,1H3,(H,20,22)
• InChIKey: MRGMDLUNYUFVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)oxane-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.016699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4002569
• LogD (pH = 7.4): 0.0053005163
• Log P: 1.9366829
• 摩尔折射率: 93.3364 cm^3
• 极化性: 36.159786 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5