propan-2-yl N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyazepan-4-yl]methyl}carbamate

• ChemBase编号: 595894
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CNC(=O)OC(C)C)(O)CCC1
• Canonical SMILES: CC(OC(=O)NCC1(O)CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)25-19(23)21-14-20(24)8-5-10-22(11-9-20)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,15,18,24H,5,8-14H2,1-2H3,(H,21,23)
• InChIKey: BYTKPEPPHDCPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyazepan-4-yl]methyl}carbamate
• IUPAC传统名: isopropyl N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyazepan-4-yl]methyl}carbamate
• 别名: isopropyl {[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-4-azepanyl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 14.191662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9451143
• LogD (pH = 7.4): 0.20311996
• Log P: 2.4766872
• 摩尔折射率: 98.7786 cm^3
• 极化性: 38.54234 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5