N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 745237
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCCSCc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2S/c1-23-13-19(25-18-10-5-4-9-17(18)23)20(24)22-11-6-12-26-14-15-7-2-3-8-16(15)21/h2-5,7-10,19H,6,11-14H2,1H3,(H,22,24)
• InChIKey: AXXZLHNHTPVGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.301358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6303852
• LogD (pH = 7.4): 3.6303997
• Log P: 3.6304
• 摩尔折射率: 104.2451 cm^3
• 极化性: 39.66966 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7