N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 451409
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: C(=O)(C1c2c(CC1)cccc2)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)C1CCc2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO2/c21-17-9-6-15(7-10-17)14-22(12-3-13-23)20(24)19-11-8-16-4-1-2-5-18(16)19/h1-2,4-7,9-10,19,23H,3,8,11-14H2
• InChIKey: IMXWZWRPGYKWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-hydroxypropyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.081118
• LogD (pH = 7.4): 3.081118
• Log P: 3.081118
• 摩尔折射率: 92.7814 cm^3
• 极化性: 35.39617 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.08
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6