2-[2-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]propanoic acid

• ChemBase编号: 817859
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(CN1CCN(Cc2c(OC(C(=O)O)C)cccc2)CCC1)N(C)C
• Canonical SMILES: CC(C(=O)O)Oc1ccccc1CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4/c1-15(19(24)25)26-17-8-5-4-7-16(17)13-21-9-6-10-22(12-11-21)14-18(23)20(2)3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,24,25)
• InChIKey: RLZCADGZJIQZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]propanoic acid
• 别名: 2-[2-({4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl}methyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3976092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9197766
• LogD (pH = 7.4): -1.9515218
• Log P: -1.9063584
• 摩尔折射率: 100.2581 cm^3
• 极化性: 38.99751 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.27
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7