N-[4-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 779263
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C21H33N3O3/c1-4-6-20(25)22-18-10-8-17(9-11-18)15-21(26)24(13-12-23(2)3)16-19-7-5-14-27-19/h8-11,19H,4-7,12-16H2,1-3H3,(H,22,25)
• InChIKey: FQRBULFZSMAZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}methyl)phenyl]butanamide
• 别名: N-(4-{2-[[2-(dimethylamino)ethyl](tetrahydrofuran-2-ylmethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.187717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78317213
• LogD (pH = 7.4): 0.9721512
• Log P: 2.0714521
• 摩尔折射率: 109.3459 cm^3
• 极化性: 41.84316 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10