2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide

• ChemBase编号: 327424
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCN1Cc2c(OC(C1)C)cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C23H26FN3O2/c1-15-13-27(14-17-6-3-4-9-21(17)29-15)11-10-25-22(28)12-19-16(2)26-23-18(19)7-5-8-20(23)24/h3-9,15,26H,10-14H2,1-2H3,(H,25,28)
• InChIKey: DURXDTLAWKARFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.481211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4699341
• LogD (pH = 7.4): 3.0309265
• Log P: 3.2992492
• 摩尔折射率: 112.0818 cm^3
• 极化性: 43.951607 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -4.87
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5