[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azepan-2-yl]methanol

• ChemBase编号: 745084
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(C(=O)N2C(CO)CCCCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: OCC1CCCCCN1C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C19H26N2O2/c1-12-9-13(2)17-16(10-12)14(3)18(20-17)19(23)21-8-6-4-5-7-15(21)11-22/h9-10,15,20,22H,4-8,11H2,1-3H3
• InChIKey: RLIYLTJSRAWSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azepan-2-yl]methanol
• IUPAC传统名: [1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azepan-2-yl]methanol
• 别名: {1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-2-azepanyl}methanol

理论计算性质

JChem

• Acid pKa: 14.011022
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4948652
• LogD (pH = 7.4): 3.4948652
• Log P: 3.4948654
• 摩尔折射率: 93.7229 cm^3
• 极化性: 36.452442 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.12
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2