4-(cyclopropylmethyl)-1-(1-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 848384
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-20-16-5-3-2-4-15(16)12-17(20)19(24)21-9-8-18(23)22(11-10-21)13-14-6-7-14/h2-5,12,14H,6-11,13H2,1H3
• InChIKey: LHZGZRQSTPZPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(1-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(1-methylindole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(1-methyl-1H-indol-2-yl)carbonyl]-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): 1.4781351
• LogD (pH = 7.4): 1.4781353
• Log P: 1.4781353
• 摩尔折射率: 93.1631 cm^3
• 极化性: 36.455006 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.81
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3