5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 540547
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: N1C(C(=O)NCc2c3c(cnc2C)CNCC3)Cc2c1ccc(c2)Cl
• Canonical SMILES: O=C(C1Cc2c(N1)ccc(c2)Cl)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21ClN4O/c1-11-16(15-4-5-21-8-13(15)9-22-11)10-23-19(25)18-7-12-6-14(20)2-3-17(12)24-18/h2-3,6,9,18,21,24H,4-5,7-8,10H2,1H3,(H,23,25)
• InChIKey: DTCNKTBDJUKDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-indolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5958319
• LogD (pH = 7.4): -0.063573934
• Log P: 1.4330384
• 摩尔折射率: 100.5198 cm^3
• 极化性: 37.863796 Å^3
• 极化表面积: 66.05 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: 3
• Log P: 0.59
• LOG S: -1.01
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 3