N-butyl-N-methyl-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 784424
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1Cc2c(OCC1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCOc3c(C1)cccc3)cccc2)C
• InChI: InChI=1S/C23H28N4O2/c1-3-4-12-25(2)23(28)22-19(27-13-8-7-11-21(27)24-22)17-26-14-15-29-20-10-6-5-9-18(20)16-26/h5-11,13H,3-4,12,14-17H2,1-2H3
• InChIKey: SSELOJIFQZBNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-N-methylimidazo[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): 1.872103
• LogD (pH = 7.4): 2.9570513
• Log P: 3.023966
• 摩尔折射率: 115.8368 cm^3
• 极化性: 43.76261 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4