6-chloro-N,N-dimethyl-3-[(3-phenoxyazetidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 765850
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(C1)Oc1ccccc1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CC(C1)Oc1ccccc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C20H21ClN4O2/c1-23(2)20(26)19-17(25-10-14(21)8-9-18(25)22-19)13-24-11-16(12-24)27-15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3
• InChIKey: NELLAMNLGSUYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[(3-phenoxyazetidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[(3-phenoxyazetidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-[(3-phenoxyazetidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2360637
• LogD (pH = 7.4): 2.4378414
• Log P: 2.4411266
• 摩尔折射率: 105.9146 cm^3
• 极化性: 40.12995 Å^3
• 极化表面积: 50.08 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: 1.51
• LOG S: -3.29
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5