N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 740450
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C1Cc3c(OCC1)cccc3)cccc2C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C22H24N2O2/c1-15-5-4-7-19-18(14-24-21(15)19)9-11-23-22(25)17-10-12-26-20-8-3-2-6-16(20)13-17/h2-8,14,17,24H,9-13H2,1H3,(H,23,25)
• InChIKey: ZLGSYOQEDWLOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7686
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.009396
• LogD (pH = 7.4): 4.009396
• Log P: 4.009396
• 摩尔折射率: 103.4869 cm^3
• 极化性: 40.96953 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.05
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4