4-(cyclopropylmethyl)-1-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 342608
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H25N3O/c1-20-13-16(17-4-2-3-5-18(17)20)14-21-9-8-19(23)22(11-10-21)12-15-6-7-15/h2-5,13,15H,6-12,14H2,1H3
• InChIKey: XELZYJVWGHLTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(1-methylindol-3-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9133381
• LogD (pH = 7.4): 0.7458079
• Log P: 2.2015386
• 摩尔折射率: 92.9565 cm^3
• 极化性: 37.014404 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -1.31
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4