5-fluoro-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 400354
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)NCCN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H24FN3O3/c1-14-12-26(13-15-3-5-18(28-2)11-21(15)29-14)8-7-24-22(27)20-10-16-9-17(23)4-6-19(16)25-20/h3-6,9-11,14,25H,7-8,12-13H2,1-2H3,(H,24,27)
• InChIKey: CMMPGXVOVKAYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 5-fluoro-N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.440892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5569509
• LogD (pH = 7.4): 2.7831979
• Log P: 2.8818524
• 摩尔折射率: 109.2214 cm^3
• 极化性: 42.65333 Å^3

Provided by Chembridge

• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -4.71