4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]thiane-4-carboxylic acid

• ChemBase编号: 776922
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: C1(C(=O)O)(Oc2cc(c(CN3CCCNCC3)cc2)OC)CCSCC1
• Canonical SMILES: COc1cc(ccc1CN1CCNCCC1)OC1(CCSCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O4S/c1-24-17-13-16(25-19(18(22)23)5-11-26-12-6-19)4-3-15(17)14-21-9-2-7-20-8-10-21/h3-4,13,20H,2,5-12,14H2,1H3,(H,22,23)
• InChIKey: SWSRIIIMWFUUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]thiane-4-carboxylic acid
• IUPAC传统名: 4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]thiane-4-carboxylic acid
• 别名: 4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]tetrahydro-2H-thiopyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0390067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5851789
• LogD (pH = 7.4): -0.82419324
• Log P: -0.8067853
• 摩尔折射率: 103.7254 cm^3
• 极化性: 40.79412 Å^3
• 极化表面积: 71.03 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: -0.52
• LOG S: -3.6
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8