1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(naphthalen-2-yloxy)propan-1-one

• ChemBase编号: 770326
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)cccc3)C)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H23NO4/c1-16(28-21-8-7-18-4-2-3-5-19(18)13-21)23(26)24-10-11-27-22-9-6-17(15-25)12-20(22)14-24/h2-9,12-13,16,25H,10-11,14-15H2,1H3
• InChIKey: TWZBHGVEMGERPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(naphthalen-2-yloxy)propan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(naphthalen-2-yloxy)propan-1-one
• 别名: {4-[2-(2-naphthyloxy)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.988557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1201355
• LogD (pH = 7.4): 3.1201355
• Log P: 3.1201355
• 摩尔折射率: 107.0882 cm^3
• 极化性: 42.76424 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4