2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 674376
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H22FN3O2/c1-12-15(13-7-5-8-16(21)20(13)22-12)10-19(25)24(2)11-17-14-6-3-4-9-18(14)26-23-17/h5,7-8,22H,3-4,6,9-11H2,1-2H3
• InChIKey: MWLZJAYASIMEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.079266
• LogD (pH = 7.4): 3.079267
• Log P: 3.0792673
• 摩尔折射率: 98.4799 cm^3
• 极化性: 37.582935 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.15
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4