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

• ChemBase编号: 386284
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)CCn1ncnc1
• InChI: InChI=1S/C22H29N5O4/c1-30-19-4-2-3-18(9-19)10-25-11-20(31-14-17-5-6-17)12-26(13-22(25)29)21(28)7-8-27-16-23-15-24-27/h2-4,9,15-17,20H,5-8,10-14H2,1H3
• InChIKey: XFWMXKMUOKSFET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.40131
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.37678736
• LogD (pH = 7.4): 0.3770273
• Log P: 0.37703037
• 摩尔折射率: 125.9978 cm^3
• 极化性: 44.007492 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.89
• LOG S: -0.91
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8