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

• ChemBase编号: 619374
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-16-13-25(14-18-6-2-5-9-21(18)27-16)15-22(26)23-11-10-17-12-24-20-8-4-3-7-19(17)20/h2-9,12,16,24H,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: DEGMMIKHMFTXGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7882215
• LogD (pH = 7.4): 2.9303594
• Log P: 3.0086346
• 摩尔折射率: 106.7713 cm^3
• 极化性: 42.568455 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: 3.77
• LOG S: -4.14
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5