4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 488080
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: N(C(=O)CCCc1ccc(Cl)cc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-8-6-17(7-9-19)3-1-5-21(25)24(16-20-4-2-14-26-20)15-18-10-12-23-13-11-18/h6-13,20H,1-5,14-16H2
• InChIKey: UEQAFXBEMVRHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)butanamide
• 别名: 4-(4-chlorophenyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5603719
• LogD (pH = 7.4): 3.6683557
• Log P: 3.6699753
• 摩尔折射率: 103.6984 cm^3
• 极化性: 40.467518 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.03
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8