1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 699125
• 分子式: C21H34FN3O2
• 平均质量: 379.5119632
• 单一同位素质量: 379.26350556
• SMILES: N1(C(CN(C(=O)CN(CCOC)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COCCN(CC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H34FN3O2/c1-17(2)20-15-25(21(26)16-23(3)12-13-27-4)11-5-10-24(20)14-18-6-8-19(22)9-7-18/h6-9,17,20H,5,10-16H2,1-4H3
• InChIKey: SMYSDUDWFKKNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7606674
• LogD (pH = 7.4): 1.3180336
• Log P: 2.3399115
• 摩尔折射率: 107.8907 cm^3
• 极化性: 41.82572 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8