N-[2-(3-fluoro-4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 504116
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H23FN2O3/c1-14-4-5-16(12-19(14)23)22(27)25-9-8-15-6-7-18(11-17(15)13-25)24-21(26)20-3-2-10-28-20/h4-7,11-12,20H,2-3,8-10,13H2,1H3,(H,24,26)
• InChIKey: NTFILQWUEONSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluoro-4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(3-fluoro-4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-[2-(3-fluoro-4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3730657
• LogD (pH = 7.4): 3.373064
• Log P: 3.3730657
• 摩尔折射率: 106.7123 cm^3
• 极化性: 39.359875 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3