4-(4-{[2-(aminomethyl)morpholin-4-yl]methyl}-2-methylphenoxy)thiane-4-carboxylic acid

• ChemBase编号: 683481
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: C1(Oc2c(cc(CN3CC(OCC3)CN)cc2)C)(C(=O)O)CCSCC1
• Canonical SMILES: NCC1OCCN(C1)Cc1ccc(c(c1)C)OC1(CCSCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O4S/c1-14-10-15(12-21-6-7-24-16(11-20)13-21)2-3-17(14)25-19(18(22)23)4-8-26-9-5-19/h2-3,10,16H,4-9,11-13,20H2,1H3,(H,22,23)
• InChIKey: OTEVMVHJYCQOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(aminomethyl)morpholin-4-yl]methyl}-2-methylphenoxy)thiane-4-carboxylic acid
• IUPAC传统名: 4-(4-{[2-(aminomethyl)morpholin-4-yl]methyl}-2-methylphenoxy)thiane-4-carboxylic acid
• 别名: 4-(4-{[2-(aminomethyl)morpholin-4-yl]methyl}-2-methylphenoxy)tetrahydro-2H-thiopyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2976508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.99631673
• LogD (pH = 7.4): -0.41023853
• Log P: -0.40892226
• 摩尔折射率: 103.3771 cm^3
• 极化性: 40.735207 Å^3
• 极化表面积: 85.02 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -3.44
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 9