N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 596535
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCC1c2c(CCO1)cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21FN2O2/c1-13-17(16-7-4-8-18(22)21(16)24-13)11-20(25)23-12-19-15-6-3-2-5-14(15)9-10-26-19/h2-8,19,24H,9-12H2,1H3,(H,23,25)
• InChIKey: VWBNOZSZQOAENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.465877
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2459059
• LogD (pH = 7.4): 3.2459059
• Log P: 3.2459059
• 摩尔折射率: 99.173 cm^3
• 极化性: 38.67494 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: 2.87
• LOG S: -4.22
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4