1-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 365613
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(C(=O)O)CN(CC(=O)NCc2c(C)cccc2)CCNC1
• Canonical SMILES: O=C(CN1CCNCC(C1)C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C16H23N3O3/c1-12-4-2-3-5-13(12)9-18-15(20)11-19-7-6-17-8-14(10-19)16(21)22/h2-5,14,17H,6-11H2,1H3,(H,18,20)(H,21,22)
• InChIKey: DAZLUTTWMAFWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7155414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6360373
• LogD (pH = 7.4): -2.0438454
• Log P: -2.0381045
• 摩尔折射率: 84.0417 cm^3
• 极化性: 32.71655 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.5
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5