{4-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 700033
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1(ccc2c1cccc2)Cc1oc(C(=O)N2CC(COCC2)CO)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(o1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H22N2O4/c23-13-15-11-22(9-10-25-14-15)20(24)19-6-5-17(26-19)12-21-8-7-16-3-1-2-4-18(16)21/h1-8,15,23H,9-14H2
• InChIKey: DQCOTBCKLXUHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[5-(indol-1-ylmethyl)furan-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[5-(1H-indol-1-ylmethyl)-2-furoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.357724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4435805
• LogD (pH = 7.4): 1.4435805
• Log P: 1.4435805
• 摩尔折射率: 97.7182 cm^3
• 极化性: 38.2209 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4