N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 352284
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C25H26N4O2S/c1-18-6-7-22-20(11-18)13-28(15-23(31-22)19-8-10-32-17-19)16-25(30)27(2)14-21-12-26-24-5-3-4-9-29(21)24/h3-12,17,23H,13-16H2,1-2H3
• InChIKey: QFPLYIYGLOFXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4903884
• LogD (pH = 7.4): 3.1071513
• Log P: 3.2127206
• 摩尔折射率: 127.5934 cm^3
• 极化性: 48.44896 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.43
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5