4-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 579023
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: C1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-16-7-3-6-10-21(16)27-17-11-13-24(14-12-17)22(25)20-15-23(2)18-8-4-5-9-19(18)26-20/h3-10,17,20H,11-15H2,1-2H3
• InChIKey: MSHXOCHNQQSSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2,3-dihydro-1,4-benzoxazine
• 别名: 4-methyl-2-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 14.50415
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8263931
• LogD (pH = 7.4): 3.8264074
• Log P: 3.8264077
• 摩尔折射率: 111.8458 cm^3
• 极化性: 42.875378 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3