5-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid

• ChemBase编号: 625833
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(CC(=O)N(C)C)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4/c1-19(2)17(22)13-21-8-4-7-20(9-10-21)12-14-5-6-16(25-3)15(11-14)18(23)24/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: RAVYJXXORNLFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid
• IUPAC传统名: 5-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid
• 别名: 5-({4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid

理论计算性质

JChem

• 极化性: 37.13393 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.0729368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3122036
• LogD (pH = 7.4): -2.330312
• Log P: -2.2954943
• 摩尔折射率: 96.9358 cm^3

Provided by Chembridge

• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.31