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

• ChemBase编号: 542820
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C25H31N3O4/c1-31-22-4-2-3-21(13-22)14-27-15-23(32-18-20-5-6-20)16-28(17-25(27)30)24(29)8-7-19-9-11-26-12-10-19/h2-4,9-13,20,23H,5-8,14-18H2,1H3
• InChIKey: FSUOQFSFQRDWJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.40134
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6687727
• LogD (pH = 7.4): 1.7835975
• Log P: 1.7853384
• 摩尔折射率: 120.888 cm^3
• 极化性: 47.1361 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.09
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8