6-(benzyloxy)-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 414264
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C22H30N2O5/c1-16(2)11-23-12-19(29-15-18-7-5-4-6-8-18)13-24(14-20(23)25)22(26)21-17(3)27-9-10-28-21/h4-8,16,19H,9-15H2,1-3H3
• InChIKey: YXHNGVKGTXMGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-isobutyl-4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.430618
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1191914
• LogD (pH = 7.4): 1.1191916
• Log P: 1.1191916
• 摩尔折射率: 111.0063 cm^3
• 极化性: 42.606804 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.27
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5