3-(3-methyl-1H-pyrazol-1-yl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 585395
• 分子式: C29H37N5O3
• 平均质量: 503.63578
• 单一同位素质量: 503.28964007
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)CCn1ccc(n1)C
• InChI: InChI=1S/C29H37N5O3/c1-21-7-9-34(31-21)10-8-28(35)33(20-26-6-3-13-37-26)19-25-17-24-16-22-4-2-5-23(22)18-27(24)30-29(25)32-11-14-36-15-12-32/h7,9,16-18,26H,2-6,8,10-15,19-20H2,1H3
• InChIKey: BNBJAUGMBLLMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 4.4
• LOG S: -6.34
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 155.4389 cm^3
• 极化性: 55.94679 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1579502
• LogD (pH = 7.4): 3.6673422
• Log P: 3.680285