1-(cyclopropylmethyl)-5-{[2-(7-methyl-1H-indol-3-yl)ethyl]amino}azepan-2-one

• ChemBase编号: 643678
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: [nH]1c2c(c(c1)CCNC1CCN(C(=O)CC1)CC1CC1)cccc2C
• Canonical SMILES: O=C1CCC(CCN1CC1CC1)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H29N3O/c1-15-3-2-4-19-17(13-23-21(15)19)9-11-22-18-7-8-20(25)24(12-10-18)14-16-5-6-16/h2-4,13,16,18,22-23H,5-12,14H2,1H3
• InChIKey: NRXYILRSPJFWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{[2-(7-methyl-1H-indol-3-yl)ethyl]amino}azepan-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{[2-(7-methyl-1H-indol-3-yl)ethyl]amino}azepan-2-one
• 别名: 1-(cyclopropylmethyl)-5-{[2-(7-methyl-1H-indol-3-yl)ethyl]amino}azepan-2-one

理论计算性质

JChem

• Acid pKa: 17.488483
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.43000156
• LogD (pH = 7.4): -0.08637691
• Log P: 2.8052852
• 摩尔折射率: 101.8519 cm^3
• 极化性: 40.6322 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6