methyl 4-{[methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})carbamoyl]amino}benzoate

• ChemBase编号: 488841
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(22(27)23-20-11-9-17(10-12-20)21(26)28-2)15-18-7-3-4-8-19(18)16-25-13-5-6-14-25/h3-4,7-12H,5-6,13-16H2,1-2H3,(H,23,27)
• InChIKey: LXKCVEJYOBOXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})carbamoyl]amino}benzoate
• IUPAC传统名: methyl 4-{[methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})carbamoyl]amino}benzoate
• 别名: methyl 4-[({methyl[2-(pyrrolidin-1-ylmethyl)benzyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.642339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1830209
• LogD (pH = 7.4): 1.7609878
• Log P: 3.399907
• 摩尔折射率: 112.1127 cm^3
• 极化性: 42.194687 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7