6-(cyclopropylmethoxy)-4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 504655
• 分子式: C24H34FN3O4
• 平均质量: 447.5428632
• 单一同位素质量: 447.2533348
• SMILES: N1(C(=O)CN(CC(C1)OCC1CC1)Cc1cc(c(cc1)F)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C24H34FN3O4/c1-31-22-12-19(7-8-21(22)25)13-26-14-20(32-17-18-5-6-18)15-28(24(30)16-26)11-3-10-27-9-2-4-23(27)29/h7-8,12,18,20H,2-6,9-11,13-17H2,1H3
• InChIKey: NBAZBRNWHLONRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-(4-fluoro-3-methoxybenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45715883
• LogD (pH = 7.4): 1.150053
• Log P: 1.1724116
• 摩尔折射率: 119.7182 cm^3
• 极化性: 46.304695 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -0.57
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9