6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 373463
• 分子式: C20H26N6O4
• 平均质量: 414.45824
• 单一同位素质量: 414.20155334
• SMILES: N1(C(=O)Cn2nnnc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)Cn1cnnn1
• InChI: InChI=1S/C20H26N6O4/c1-29-17-4-2-3-16(7-17)8-24-9-18(30-13-15-5-6-15)10-25(11-19(24)27)20(28)12-26-14-21-22-23-26/h2-4,7,14-15,18H,5-6,8-13H2,1H3
• InChIKey: MCFQUYLSVDMFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.399088
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.22185701
• LogD (pH = 7.4): -0.2218569
• Log P: -0.22185689
• 摩尔折射率: 120.6975 cm^3
• 极化性: 41.348396 Å^3
• 极化表面积: 102.68 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: 8
• 质子供体: 0
• Log P: 2.81
• LOG S: -0.83
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7