1-{4-[2-methoxy-4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 573176
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O5/c1-17(27)25-11-9-20(10-12-25)31-22-8-7-18(15-23(22)29-2)24(28)26-13-14-30-21-6-4-3-5-19(21)16-26/h3-8,15,20H,9-14,16H2,1-2H3
• InChIKey: QNVCZGILBJQOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methoxy-4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethanone
• 别名: 4-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.604873
• LogD (pH = 7.4): 1.6048731
• Log P: 1.6048731
• 摩尔折射率: 116.6853 cm^3
• 极化性: 44.806683 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.88
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3