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

• ChemBase编号: 500303
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: N1(C(=O)c2sccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cccs1
• InChI: InChI=1S/C22H26N2O4S/c1-27-18-5-2-4-17(10-18)11-23-12-19(28-15-16-7-8-16)13-24(14-21(23)25)22(26)20-6-3-9-29-20/h2-6,9-10,16,19H,7-8,11-15H2,1H3
• InChIKey: NEROMCYNKAQWCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387535
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4911582
• LogD (pH = 7.4): 2.4911582
• Log P: 2.4911582
• 摩尔折射率: 111.2824 cm^3
• 极化性: 42.833485 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: 3.79
• LOG S: -3.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6