1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 720682
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H27N3O3/c1-19(2)13-18(23)7-8-21(14-18)17(22)12-20-9-10-24-16-6-4-3-5-15(16)11-20/h3-6,23H,7-14H2,1-2H3
• InChIKey: LXHJPSLLVGOSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethanone
• 别名: 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.98328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.243379
• LogD (pH = 7.4): -1.7352722
• Log P: -0.09564771
• 摩尔折射率: 93.5627 cm^3
• 极化性: 36.5255 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 0.51
• LOG S: -2.07
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4