1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one

• ChemBase编号: 702387
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CCc2n(ccc2)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1cccn1C
• InChI: InChI=1S/C18H29N3O3/c1-19-8-4-5-16(19)6-7-17(22)21-11-12-24-15-18(23,14-21)13-20-9-2-3-10-20/h4-5,8,23H,2-3,6-7,9-15H2,1H3
• InChIKey: QPHRRBLOLHBQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
• 别名: 4-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.264586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.980194
• LogD (pH = 7.4): -1.4305807
• Log P: 0.26300144
• 摩尔折射率: 93.7559 cm^3
• 极化性: 36.334934 Å^3

Provided by Chembridge

• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.16