methyl N-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 415799
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)CNC(=O)OC)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C16H23N3O3/c1-13-6-3-4-7-14(13)18-8-5-9-19(11-10-18)15(20)12-17-16(21)22-2/h3-4,6-7H,5,8-12H2,1-2H3,(H,17,21)
• InChIKey: BHLGXEAJIJHWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.862341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1157764
• LogD (pH = 7.4): 1.2408402
• Log P: 1.2426926
• 摩尔折射率: 85.1416 cm^3
• 极化性: 32.207703 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4