2-methoxy-1-[2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-4-methylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 517114
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCc2c(CC1)ccc(c2)OC)C
• InChI: InChI=1S/C20H29N3O4/c1-21-10-11-23(19(24)14-26-2)18(13-21)20(25)22-8-6-15-4-5-17(27-3)12-16(15)7-9-22/h4-5,12,18H,6-11,13-14H2,1-3H3
• InChIKey: JXXOYFKXUZBONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-4-methylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-4-methylpiperazin-1-yl]ethanone
• 别名: 7-methoxy-3-{[1-(methoxyacetyl)-4-methylpiperazin-2-yl]carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• Acid pKa: 17.73575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.070513
• LogD (pH = 7.4): 0.20317367
• Log P: 0.31576252
• 摩尔折射率: 103.3487 cm^3
• 极化性: 39.978657 Å^3
• 极化表面积: 62.32 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: 1.65
• LOG S: -3.35
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4