3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 861454
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: C(=O)(c1c(Cl)cncc1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Clc1cnccc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H18ClN3O2/c18-16-10-19-8-6-15(16)17(22)21(12-14-5-3-9-23-14)11-13-4-1-2-7-20-13/h1-2,4,6-8,10,14H,3,5,9,11-12H2
• InChIKey: HCFKAJGSVRVCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
• 别名: 3-chloro-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.64672
• LogD (pH = 7.4): 1.6642437
• Log P: 1.6644721
• 摩尔折射率: 87.7659 cm^3
• 极化性: 33.89485 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.68
• LOG S: -1.75
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5