6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 467424
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN2O4/c1-30-21-7-2-4-18(10-21)12-26-13-22(31-16-17-8-9-17)14-27(15-23(26)28)24(29)19-5-3-6-20(25)11-19/h2-7,10-11,17,22H,8-9,12-16H2,1H3
• InChIKey: LDTUUNDODHSIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-(3-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388601
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7209787
• LogD (pH = 7.4): 2.7209787
• Log P: 2.7209787
• 摩尔折射率: 114.6089 cm^3
• 极化性: 43.821953 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6