6-{[(2-phenylethyl)(pyridin-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 482208
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(CN(Cc2ncccc2)CCc2ccccc2)(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-20(15-21-11-13-25-17-20)16-23(14-19-8-4-5-10-22-19)12-9-18-6-2-1-3-7-18/h1-8,10,21,24H,9,11-17H2
• InChIKey: LNOKJIJEZMKYFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-phenylethyl)(pyridin-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2-phenylethyl)(pyridin-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[(2-phenylethyl)(pyridin-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.291931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.781753
• LogD (pH = 7.4): -0.40020305
• Log P: 1.5021063
• 摩尔折射率: 98.9402 cm^3
• 极化性: 39.161976 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: 0.45
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7